Molecule card · MolClass #17138

1986266

1986266: 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: 17138
InChIKey: WCFFURSZJHAZJV-UHFFFAOYSA-N
Canonical SMILES: Cc1c(C)sc2NC(N(C)C(=O)c12)SCc3ccccc3
Standard InChI: InChI=1S/C16H16N2OS2/c1-10-11(2)21-14-13(10)15(19)18(3)16(17-14)20-9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
Stored Murcko scaffold: N1=C(SCc2ccccc2)N[CH]c3ccsc13

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.97; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1986266