Molecule card · MolClass #16678

1943745

1943745: 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: 16678
InChIKey: PJPVQHJGBFTRDK-GHXNOFRVSA-N
Canonical SMILES: Cc3ccsc3(C=C2C(=O)N(CC1CCCO1)C(=S)S2)
Standard InChI: InChI=1S/C14H15NO2S3/c1-9-4-6-19-11(9)7-12-13(16)15(14(18)20-12)8-10-3-2-5-17-10/h4,6-7,10H,2-3,5,8H2,1H3/b12-7-
Stored Murcko scaffold: O1CCCC1CN2[CH]SC(=Cc3sccc3)[CH]2

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: 115.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.517; 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 · 1943745