Molecule card · MolClass #29805

24828507

24828507: 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: 24828507Antifungal Pump Inhibitors · compound_name
MolClass ID: 29805
InChIKey: BRESXMNCLYPEGR-UHFFFAOYSA-N
Canonical SMILES: N#CC[N+]4(CCCNP1(=O)(C=C(OC(=C1)c2ccccc2)c3ccccc3))(CCOCC4)
Standard InChI: InChI=1S/C25H29N3O3P/c26-12-15-28(16-18-30-19-17-28)14-7-13-27-32(29)20-24(22-8-3-1-4-9-22)31-25(21-32)23-10-5-2-6-11-23/h1-6,8-11,20-21H,7,13-19H2,(H,27,29)/q+1
Stored Murcko scaffold: O1C(=CP(C=C1c2ccccc2)NCCC[NH+]3CCOCC3)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.398; 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 · 24828507