Molecule card · MolClass #11287

1913277

1913277: 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: 11287
InChIKey: PELKFTHIRBHGRQ-BLOSECNYSA-N
Canonical SMILES: O=C3C(=CC=CC=CNc1ccccc1)SC(N3(Cc2ccccc2))=S
Standard InChI: InChI=1S/C21H18N2OS2/c24-20-19(14-8-3-9-15-22-18-12-6-2-7-13-18)26-21(25)23(20)16-17-10-4-1-5-11-17/h1-15,22H,16H2/b8-3+,15-9+,19-14+
Stored Murcko scaffold: S1[CH]N([CH]C1=CC=CC=CNc2ccccc2)Cc3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.19; 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 · 1913277