Molecule card · MolClass #12619

1913563

1913563: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12619
InChIKey: NBOKTFIRWLENAK-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)NC(NC(Nc2ccccc2(O))=S)C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C17H16Cl3N3O3S/c1-26-11-8-6-10(7-9-11)14(25)22-15(17(18,19)20)23-16(27)21-12-4-2-3-5-13(12)24/h2-9,15,24H,1H3,(H,22,25)(H2,21,23,27)
Stored Murcko scaffold: c1ccc(cc1)[CH]NCN[CH]Nc2ccccc2

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.

1914891#13715
1914231#13716

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.753 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.345; 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 · 1913563