Molecule card · MolClass #11286

1913275

1913275: 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: 11286
InChIKey: OUJNCFLRBWPNGB-RVDMUPIBSA-N
Canonical SMILES: O=C3C(=CNc1ccccc1)SC(N3(Cc2ccccc2))=S
Standard InChI: InChI=1S/C17H14N2OS2/c20-16-15(11-18-14-9-5-2-6-10-14)22-17(21)19(16)12-13-7-3-1-4-8-13/h1-11,18H,12H2/b15-11+
Stored Murcko scaffold: S1[CH]N([CH]C1=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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.646; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913275