Molecule card · MolClass #33407

17506979

17506979: 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: 17506979Antifungal Pump Inhibitors · compound_name
MolClass ID: 33407
InChIKey: IAPHBOSWRVYHSF-UHFFFAOYSA-N
Canonical SMILES: COc1cc4c(cc1(OC))c5c(C)nn(c2ccccc2)c5(nc4(c3ccc(O)cc3))
Standard InChI: InChI=1S/C25H21N3O3/c1-15-23-19-13-21(30-2)22(31-3)14-20(19)24(16-9-11-18(29)12-10-16)26-25(23)28(27-15)17-7-5-4-6-8-17/h4-14,29H,1-3H3
Stored Murcko scaffold: n1cc2c(nc(-c3ccccc3)c4ccccc24)n1-c5ccccc5

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.

1171875#17881
COc1cc2c(cc1OC)c1c(C)nn(c3ccccc3)c1nc2c1ccccc1O#151377

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.453 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.627; 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 · 17506979