Molecule card · MolClass #15965

1939631

1939631: 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: 15965
InChIKey: ISQHZLXWVWWRDZ-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC3(CCO1)(NN=C(c2ccccc2)S3))
Standard InChI: InChI=1S/C14H18N2OS/c1-13(2)10-14(8-9-17-13)16-15-12(18-14)11-6-4-3-5-7-11/h3-7,16H,8-10H2,1-2H3
Stored Murcko scaffold: N=1NC2(SC1c3ccccc3)CCOCC2

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.

24807094#26040

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.372 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.855; 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 · 1939631