Molecule card · MolClass #24644

2435-0171

2435-0171: 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: 2435-0171Compound aggregation · compound_name
MolClass ID: 24644
InChIKey: SNITWOSHHLQGLM-VKAVYKQESA-N
Canonical SMILES: CCOC(=O)C=3C(c1ccccc1)C(=C(N)N4C(=O)C(=Cc2ccccc2)SC=34)C(=O)OC
Standard InChI: InChI=1S/C25H22N2O5S/c1-3-32-25(30)20-18(16-12-8-5-9-13-16)19(24(29)31-2)21(26)27-22(28)17(33-23(20)27)14-15-10-6-4-7-11-15/h4-14,18H,3,26H2,1-2H3/b17-14-
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.

2435-0108#24643
14742379#48628

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.108; 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 · 2435-0171