Molecule card · MolClass #29707

7974925

7974925: 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: 7974925Antifungal Pump Inhibitors · compound_name
MolClass ID: 29707
InChIKey: YSXSBXUKBRXUFU-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(c1)OC)C3C(C#N)=C(C)N=C2CC(C)(C)CC(O)=C23
Standard InChI: InChI=1S/C21H24N2O3/c1-12-15(11-22)19(14-7-6-13(25-4)8-18(14)26-5)20-16(23-12)9-21(2,3)10-17(20)24/h6-8,19,24H,9-10H2,1-5H3
Stored Murcko scaffold: N=1C=CC(c2ccccc2)C3=CCCCC13

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.

24836147#31040
860420#52373

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.699; 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 · 7974925