Molecule card · MolClass #14662

1954716

1954716: 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: 14662
InChIKey: XMDSWVYUSVIUCD-UHFFFAOYSA-N
Canonical SMILES: CC1CC(=O)N2CCSC2(N1)
Standard InChI: InChI=1S/C7H6N2OS/c1-5-4-6(10)9-2-3-11-7(9)8-5/h2-4H,1H3
Stored Murcko scaffold: N=1C=C[CH]N2C=CSC12

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.

1984178#14960
24818547#29313
17387483#30889
17512567#43562

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 17.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 166.202 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.299; 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 · 1954716