Structure of molecule 1972

Molecule card · MolClass #1972

Clofazimine

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

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
ClofazimineFlucanozole Synergizer · compound_name
103400985Liver Toxcicity · compound_name
855829Antifungal Pump Inhibitors · compound_name
MolClass ID
1972
InChIKey
WDQPAMHFFCXSNU-BGABXYSRSA-N
Canonical SMILES
CC(C)N=C2C=C5C(C=C2(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.

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
39.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
473.397 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.132
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.

  • Flucanozole Synergizer

    Dataset #3 · Clofazimine

  • Liver Toxcicity

    Dataset #17 · 103400985

  • Antifungal Pump Inhibitors

    Dataset #18 · 855829