Molecule card · MolClass #34188

56323575

56323575: 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: 56323575Antifungal Pump Inhibitors · compound_name
MolClass ID: 34188
InChIKey: UGOVBXCSQHMXPG-UHFFFAOYSA-N
Canonical SMILES: COc2cc3CCNC(c1cc(OC)c(OC)c(c1)OC)c3(cc2(OC))
Standard InChI: InChI=1S/C20H25NO5/c1-22-15-8-12-6-7-21-19(14(12)11-16(15)23-2)13-9-17(24-3)20(26-5)18(10-13)25-4/h8-11,19,21H,6-7H2,1-5H3
Stored Murcko scaffold: c1ccc(cc1)C2NCCc3ccccc32

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.

1684032#13155
1774772#18403

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.417 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.262; 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 · 56323575