Molecule card · MolClass #12737

1913581

1913581: 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: 12737
InChIKey: CUXQMUXMNKAQPA-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)NC(NC(Nc2ccc(cc2)N=Nc3ccccc3)=S)C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C23H20Cl3N5O2S/c1-33-19-13-7-15(8-14-19)20(32)28-21(23(24,25)26)29-22(34)27-16-9-11-18(12-10-16)31-30-17-5-3-2-4-6-17/h2-14,21H,1H3,(H,28,32)(H2,27,29,34)
Stored Murcko scaffold: N(=Nc1ccc(cc1)N[CH]NCN[CH]c2ccccc2)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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 536.863 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.951; 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 · 1913581