Molecule card · MolClass #15179

1923915

1923915: 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: 15179
InChIKey: VHZFRSOVRWWSDB-UHFFFAOYSA-N
Canonical SMILES: Cc1cc2NC(C)(C)C3C(c2(cc1[N+](=O)[O-]))C(=S)SS3
Standard InChI: InChI=1S/C13H12N2O2S3/c1-6-4-8-7(5-9(6)15(16)17)10-11(13(2,3)14-8)19-20-12(10)18/h4-5,14H,1-3H3
Stored Murcko scaffold: S1SC2=C([CH]1)c3ccccc3NC2

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.

856589#25564
14724541#35985
16953109#36211
14727012#36506

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 87.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.697; 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 · 1923915