Molecule card · MolClass #24643

2435-0108

2435-0108: 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

Imported compound names: 2435-0108Compound aggregation · compound_name
MolClass ID: 24643
InChIKey: VUPUGGAPMJDKMQ-SFQUDFHCSA-N
Canonical SMILES: COC(=O)C=3C(c1ccccc1)C(C#N)=C(N)N4C(=O)C(=Cc2ccccc2)SC=34
Standard InChI: InChI=1S/C23H17N3O3S/c1-29-23(28)19-18(15-10-6-3-7-11-15)16(13-24)20(25)26-21(27)17(30-22(19)26)12-14-8-4-2-5-9-14/h2-12,18H,25H2,1H3/b17-12+
Stored Murcko scaffold: S1C(=Cc2ccccc2)[CH]N3C=CC(C=C13)c4ccccc4

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.

2435-0171#24644
14742379#48628

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.043; 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.

Compound aggregation
Dataset #16 · 2435-0108