Molecule card · MolClass #27991

17401389

17401389: 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: 17401389Antifungal Pump Inhibitors · compound_name
MolClass ID: 27991
InChIKey: JRVFTZOQBIHIEK-UHFFFAOYSA-N
Canonical SMILES: N#Cc3c(c(c2nnc(c1ccc(cc1)Br)n2c3Cl)Cl)Cl
Standard InChI: InChI=1S/C13H4BrCl3N4/c14-7-3-1-6(2-4-7)12-19-20-13-10(16)9(15)8(5-18)11(17)21(12)13/h1-4H
Stored Murcko scaffold: n1nc(-c2ccccc2)n3ccccc13

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.

1934456#15710
49679716#26831
49669734#29413
14734254#36751
4265212#37195
24804863#37478
851516#38940

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.201; 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.

Antifungal Pump Inhibitors
Dataset #18 · 17401389