Molecule card · MolClass #30162
4265842
4265842: 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
- 4265842Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30162
- InChIKey
- OUNBBIYHRZELDA-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(Cc1ccccc1c3nnc(c2cccc(O)c2)n34)
- Standard InChI
- InChI=1S/C18H17N3O/c1-18(2)11-13-6-3-4-9-15(13)17-20-19-16(21(17)18)12-7-5-8-14(22)10-12/h3-10,22H,11H2,1-2H3
- Stored Murcko scaffold
- n1nc2-c3ccccc3CCn2c1-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.164
- 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 · 4265842