Molecule card · MolClass #15725

1335442

1335442: 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: 15725
InChIKey: OMTPOFZUSMEAEM-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2NC(C)(C)C5C(c2(c1))C(=Nc3ccc(cc3)S(=O)(=O)Nc4nccs4)SS5
Standard InChI: InChI=1S/C22H20N4O3S4/c1-22(2)19-18(16-12-14(29-3)6-9-17(16)25-22)20(32-31-19)24-13-4-7-15(8-5-13)33(27,28)26-21-23-10-11-30-21/h4-12,25H,1-3H3,(H,23,26)
Stored Murcko scaffold: n1ccsc1NSc2ccc(N=C3SSC4=C3c5ccccc5NC4)cc2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.684 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.678; 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 · 1335442