Molecule card · MolClass #25780

46501265

46501265: 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: 46501265Antifungal Pump Inhibitors · compound_name
MolClass ID: 25780
InChIKey: NAVUUBORSSPTFW-TXFASFEISA-N
Canonical SMILES: COCC=C5CN3C6CC24(C(=Nc1cc(OC)c(OC)c(OC)c12)OCC6(C5(CC34)))
Standard InChI: InChI=1S/C23H28N2O5/c1-26-6-5-12-10-25-16-9-23-18(25)7-13(12)14(16)11-30-22(23)24-15-8-17(27-2)20(28-3)21(29-4)19(15)23/h5,8,13-14,16,18H,6-7,9-11H2,1-4H3/b12-5+/t13-,14+,16-,18?,23-/m0/s1
Stored Murcko scaffold: N=1c2ccccc2C34C1OCC5C6[CH]CN(C5C3)C4C6

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: 4; 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: 61.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.48 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.957; 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 · 46501265