Molecule card · MolClass #29636
22412165
22412165: 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
- 22412165Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29636
- InChIKey
- IQBWWAVTIRXBLZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C)n4nc(N)c(N=Nc1ccc2OCOc2(c1))c4(n3)
- Standard InChI
- InChI=1S/C15H14N6O2/c1-8-5-9(2)21-15(17-8)13(14(16)20-21)19-18-10-3-4-11-12(6-10)23-7-22-11/h3-6H,7H2,1-2H3,(H2,16,20)
- Stored Murcko scaffold
- N(=Nc1cnn2cccnc12)c3ccc4OCOc4c3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.609
- 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 · 22412165