Molecule card · MolClass #32147

24822510

24822510: 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: 24822510Antifungal Pump Inhibitors · compound_name
MolClass ID: 32147
InChIKey: PVNLGCGIXHUGOR-MHWRWJLKSA-N
Canonical SMILES: Oc1ccc(cc1c4ccc(C=C3C(=O)NN(c2cccc(c2)Br)C3(=O))o4)[N+](=O)[O-]
Standard InChI: InChI=1S/C20H12BrN3O6/c21-11-2-1-3-12(8-11)23-20(27)16(19(26)22-23)10-14-5-7-18(30-14)15-9-13(24(28)29)4-6-17(15)25/h1-10,25H,(H,22,26)/b16-10+
Stored Murcko scaffold: o1c(ccc1-c2ccccc2)C=C3[CH]NN([CH]3)c4ccccc4

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.

1928406#17423
24796961#44903
OC(=O)c1ccc(cc1)c1oc(cc1)C=C1C(=O)NN(C1=O)c1ccc(F)cc1#151383

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.23 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.016; 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 · 24822510