Molecule card · MolClass #9218

Clofazimine

Clofazimine: 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: ClofazimineBlood Brain Barrier · compound_name
MolClass ID: 9218
InChIKey: WDQPAMHFFCXSNU-KRUMMXJUSA-N
Canonical SMILES: CC(C)N=C2CC5C(CC2(Nc1ccc(cc1)Cl))Nc3ccccc3N5(c4ccc(cc4)Cl)
Standard InChI: InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24-
Stored Murcko scaffold: N=1c2ccccc2N(c3ccccc3)c4ccc(cc14)Nc5ccccc5

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.

Clofazimine#1972
CC(C)N=c1cc2N(c3ccc(Cl)cc3)c3ccccc3N=c2cc1Nc1ccc(Cl)cc1#155348

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.088; 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.

Blood Brain Barrier
Dataset #7 · Clofazimine