Molecule card · MolClass #33148
24805810
24805810: 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
- 24805810Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33148
- InChIKey
- SARJGSNHCUVSLY-PKNBQFBNSA-N
- Canonical SMILES
- CCC(=O)c3ccc(C=Cc2nc1ccccc1n2(C))o3
- Standard InChI
- InChI=1S/C17H16N2O2/c1-3-15(20)16-10-8-12(21-16)9-11-17-18-13-6-4-5-7-14(13)19(17)2/h4-11H,3H2,1-2H3/b11-9+
- Stored Murcko scaffold
- n1c(C=Cc2occc2)[nH]c3ccccc13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 48.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.689
- 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 · 24805810