Molecule card · MolClass #27686
14742078
14742078: 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
- 14742078Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27686
- InChIKey
- AOWIURVETPHHGI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2CC(C)(C)n3c(nnc3(c2(cc1(C))))c4ccc5ccccc5(n4)
- Standard InChI
- InChI=1S/C23H22N4/c1-14-11-17-13-23(3,4)27-21(18(17)12-15(14)2)25-26-22(27)20-10-9-16-7-5-6-8-19(16)24-20/h5-12H,13H2,1-4H3
- Stored Murcko scaffold
- n1nc2-c3ccccc3CCn2c1-c4nc5ccccc5cc4
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
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.636
- 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 · 14742078