Molecule card · MolClass #33983
24819461
24819461: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24819461Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33983
- InChIKey
- OAKOAPOOVFSGBM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Oc2ccc(cc2)c4ccnc3nc(nn34)N5CCOCC5
- Standard InChI
- InChI=1S/C21H19N5O2/c1-2-4-17(5-3-1)28-18-8-6-16(7-9-18)19-10-11-22-20-23-21(24-26(19)20)25-12-14-27-15-13-25/h1-11H,12-15H2
- Stored Murcko scaffold
- n1ccc(-c2ccc(Oc3ccccc3)cc2)n4nc(nc14)N5CCOCC5
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.604
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 24819461