Molecule card · MolClass #32129

24806886

24806886: 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: 24806886Antifungal Pump Inhibitors · compound_name
MolClass ID: 32129
InChIKey: OTDNKKYZMLOZOH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])C(=O)C[n+]2cccc(C)c2(C)
Standard InChI: InChI=1S/C16H17N2O4/c1-11-5-4-8-17(12(11)2)10-15(19)13-6-7-16(22-3)14(9-13)18(20)21/h4-9H,10H2,1-3H3/q+1
Stored Murcko scaffold: c1ccc(cc1)[CH]C[n+]2ccccc2

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.

47203300#27632
26658575#28442
47198207#29838
26658930#33610
24821223#40072
22413489#41115
24807261#44230

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.318 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.939; 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 · 24806886