Molecule card · MolClass #33931

17414367

17414367: 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: 17414367Antifungal Pump Inhibitors · compound_name
MolClass ID: 33931
InChIKey: BULATHOVPDTYDN-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C3=NN(C(=O)c2ccccc23)c4cc(ccc4[N+](=O)[O-])Cl
Standard InChI: InChI=1S/C21H14ClN3O3/c1-13-6-8-14(9-7-13)20-16-4-2-3-5-17(16)21(26)24(23-20)19-12-15(22)10-11-18(19)25(27)28/h2-12H,1H3
Stored Murcko scaffold: N1=C(c2ccccc2)c3ccccc3[CH]N1c4ccccc4

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.

17433807#50743
Cc1ccc(cc1C)C1=NN(c2ccccc2)C(=O)c2ccccc21#154441

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.808 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.241; 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 · 17414367