Molecule card · MolClass #34065

17511157

17511157: 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: 17511157Antifungal Pump Inhibitors · compound_name
MolClass ID: 34065
InChIKey: AYUKIKAPRBKJSM-ZVHZXABRSA-N
Canonical SMILES: COc1ccc(cc1(O))c4nc2ccccn2c4(N=Cc3ccc(OC)c(c3)OC)
Standard InChI: InChI=1S/C23H21N3O4/c1-28-18-10-8-16(13-17(18)27)22-23(26-11-5-4-6-21(26)25-22)24-14-15-7-9-19(29-2)20(12-15)30-3/h4-14,27H,1-3H3/b24-14+
Stored Murcko scaffold: N(=Cc1ccccc1)c2c(nc3ccccn32)-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.

1915963#12843
24814479#48408

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 77.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.757; 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 · 17511157