Molecule card · MolClass #30824
49647362
49647362: 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
- 49647362Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30824
- InChIKey
- ZWOOOMQPBDKRQE-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N2C(C)n3c4ccccc4(nc3(c1ccccc12))
- Standard InChI
- InChI=1S/C17H15N3O/c1-11-19(12(2)21)15-9-5-3-7-13(15)17-18-14-8-4-6-10-16(14)20(11)17/h3-11H,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2n3c1-c4ccccc4[N]C3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.883
- 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 · 49647362