Molecule card · MolClass #11278

1267778

1267778: 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: 11278
InChIKey: IUWQYMDPRUPDGB-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)SCCC2CCNCC2
Standard InChI: InChI=1S/C14H15NOS/c1-16-13-2-4-14(5-3-13)17-11-8-12-6-9-15-10-7-12/h2-7,9-10H,8,11H2,1H3
Stored Murcko scaffold: n1ccc(cc1)CCSc2ccccc2

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.

1913314#11326
1727928#13412

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; 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: 47.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 245.342 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.053; 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 · 1267778