Molecule card · MolClass #12639

1914868

1914868: 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: 12639
InChIKey: GBBBEJHFRCWUIR-UHFFFAOYSA-N
Canonical SMILES: O=C(Cc2cccc1ccccc12)NC(NC(Nc3cccc(c3)Br)=S)C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C21H17BrCl3N3OS/c22-15-8-4-9-16(12-15)26-20(30)28-19(21(23,24)25)27-18(29)11-14-7-3-6-13-5-1-2-10-17(13)14/h1-10,12,19H,11H2,(H,27,29)(H2,26,28,30)
Stored Murcko scaffold: c1ccc(cc1)N[CH]NCN[CH]Cc2cccc3ccccc32

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.

1914839#12635
1914843#12636

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.708 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.14; 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 · 1914868