Structure of molecule 1167

Molecule card · MolClass #1167

LOPAC 00320

LOPAC 00320: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

7 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Thioridazine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Thioridazine hydrochlorideFlucanozole Synergizer · compound_name
THIORIDAZINE HYDROCHLORIDECompound accumulation in C. elegans · compound_name
66062P.falciparum Sensitivity · compound_name
103169151Liver Toxcicity · compound_name
MolClass ID
1167
InChIKey
KLBQZWRITKRQQV-UHFFFAOYSA-N
Canonical SMILES
CN4CCCCC4(CCN3c1ccccc1Sc2ccc(cc23)SC)
Standard InChI
InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
Stored Murcko scaffold
S1c2ccccc2N(c3ccccc13)CCC4NCCCC4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
57.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
370.577 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.944
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1210

  • Flucanozole Synergizer

    Dataset #3 · Thioridazine hydrochloride

  • Compound accumulation in C. elegans

    Dataset #4 · 4.1468355827179

  • P.falciparum Sensitivity

    Dataset #8 · 66062

  • BetaCell Transdifferentiation

    Dataset #11 · 731

  • Liver Toxcicity

    Dataset #17 · 103169151

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM58