Molecule card · MolClass #13375

1472605

1472605: 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: 13375
InChIKey: HYTMKCYUFHANNW-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3c(NC(=O)c1ccccc1)sc(NC(=O)c2ccccc2)c3(C(=O)OCC)
Standard InChI: InChI=1S/C24H22N2O6S/c1-3-31-23(29)17-18(24(30)32-4-2)22(26-20(28)16-13-9-6-10-14-16)33-21(17)25-19(27)15-11-7-5-8-12-15/h5-14H,3-4H2,1-2H3,(H,25,27)(H,26,28)
Stored Murcko scaffold: s1c(ccc1N[CH]c2ccccc2)N[CH]c3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.803; 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.

Xenopus Actin Polymerization
Dataset #12 · 1472605