Molecule card · MolClass #35092

17505567

17505567: 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: 17505567Antifungal Pump Inhibitors · compound_name
MolClass ID: 35092
InChIKey: IBXNHJOAEQSKCQ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C4=Nc2ccccc2C(=O)N4(CCOc3cc(C)ccc3(C))
Standard InChI: InChI=1S/C25H24N2O3/c1-17-8-9-18(2)23(16-17)30-15-14-27-24(19-10-12-20(29-3)13-11-19)26-22-7-5-4-6-21(22)25(27)28/h4-13,16H,14-15H2,1-3H3
Stored Murcko scaffold: N=1c2ccccc2[CH]N(C1c3ccccc3)CCOc4ccccc4

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.

17506055#35077
17504252#35110

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.097; 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 · 17505567