Molecule card · MolClass #11348

3105959

3105959: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 11348
InChIKey: CPRQVGSGJMQBAJ-APZPCHNMSA-N
Canonical SMILES: CCN4C(=CC=Nc1ccccc1)SC(c2ccccc2)=C4(c3ccccc3)
Standard InChI: InChI=1S/C25H22N2S/c1-2-27-23(18-19-26-22-16-10-5-11-17-22)28-25(21-14-8-4-9-15-21)24(27)20-12-6-3-7-13-20/h3-19H,2H2,1H3/b23-18+,26-19+
Stored Murcko scaffold: N(=CC=C1SC(c2ccccc2)=C(N1)c3ccccc3)c4ccccc4

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.

No other molecules currently have this stored scaffold.

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.251; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 3105959