Molecule card · MolClass #17664

1479197

1479197: 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: 17664
InChIKey: FANRWLCIBNVQQM-UHFFFAOYSA-N
Canonical SMILES: OC3Nc1cc(ccc1C(c2ccccc2)C3SC4=NCCS4)Cl
Standard InChI: InChI=1S/C18H13ClN2OS2/c19-12-6-7-13-14(10-12)21-17(22)16(24-18-20-8-9-23-18)15(13)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,21,22)
Stored Murcko scaffold: n1cc(SC2=NCCS2)c(-c3ccccc3)c4ccccc14

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.894 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.508; 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.

Auto-fluorescence Prediction
Dataset #13 · 1479197