Molecule card · MolClass #17351

1141435

1141435: 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: 17351
InChIKey: WZJQBTQAKUQBME-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)c2c(C)oc1ccc(cc12)NS(=O)(=O)c3ccc4NC(=O)c5cccc3c45
Standard InChI: InChI=1S/C24H20N2O6S/c1-12(2)31-24(28)21-13(3)32-19-9-7-14(11-17(19)21)26-33(29,30)20-10-8-18-22-15(20)5-4-6-16(22)23(27)25-18/h4-12,26H,1-3H3,(H,25,27)
Stored Murcko scaffold: o1ccc2cc(ccc12)NSc3ccc4[nH]cc5cccc3c54

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.682; 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 · 1141435