Structure of molecule 190

Molecule card · MolClass #190

LOPAC 00491

LOPAC 00491: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

5 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Buspirone hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Buspirone hydrochlorideFlucanozole Synergizer · compound_name
36431P.falciparum Sensitivity · compound_name
103166970Liver Toxcicity · compound_name
MolClass ID
190
InChIKey
QWCRAEMEVRGPNT-UHFFFAOYSA-N
Canonical SMILES
O=C4CC1(CCCC1)CC(=O)N4(CCCCN2CCN(CC2)c3ncccn3)
Standard InChI
InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
Stored Murcko scaffold
n1cccnc1N2CCN(CC2)CCCCN3[CH]CC4(C[CH]3)CCCC4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
69.64 Ų
CDK 2.12 · 2026-08-19
Molecular weight
385.504 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.377
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 · 198

  • Flucanozole Synergizer

    Dataset #3 · Buspirone hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 36431

  • Liver Toxcicity

    Dataset #17 · 103166970

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM41