Molecule card · MolClass #11519

1952214

1952214: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 11519
InChIKey: CDMZINKVRVKIDY-UHFFFAOYSA-N
Canonical SMILES: CN3Cc1ccccc1c4cscc4(COCC3(Cc2ccccc2))
Standard InChI: InChI=1S/C22H23NOS/c1-23-12-18-9-5-6-10-21(18)22-16-25-15-19(22)13-24-14-20(23)11-17-7-3-2-4-8-17/h2-10,15-16,20H,11-14H2,1H3
Stored Murcko scaffold: O1Cc2cscc2-c3ccccc3CNC(C1)Cc4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.094; 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 · 1952214