Structure of molecule 1062

Molecule card · MolClass #1062

LOPAC 00318

LOPAC 00318: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Thiothixene hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11957704P.falciparum Sensitivity · compound_name
MolClass ID
1062
InChIKey
GFBKORZTTCHDGY-UWVJOHFNSA-N
Canonical SMILES
CN4CCN(CCC=C2c1ccccc1Sc3ccc(cc23)S(=O)(=O)N(C)C)CC4
Standard InChI
InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
Stored Murcko scaffold
S1c2ccccc2C(=CCCN3CCNCC3)c4ccccc14

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
77.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
443.628 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.295
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 · 1102

  • P.falciparum Sensitivity

    Dataset #8 · 11957704