Molecule card · MolClass #30774
7973026
7973026: 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
- 7973026Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30774
- InChIKey
- BRRNWAADRHLVQX-UHFFFAOYSA-N
- Canonical SMILES
- CC1C2CC(CC1(C)(C))N(C2)C(=O)Nc3ccc4nccnc4(c3)
- Standard InChI
- InChI=1S/C19H24N4O/c1-12-13-8-15(10-19(12,2)3)23(11-13)18(24)22-14-4-5-16-17(9-14)21-7-6-20-16/h4-7,9,12-13,15H,8,10-11H2,1-3H3,(H,22,24)
- Stored Murcko scaffold
- n1ccnc2cc(ccc12)N[CH]N3CC4CCCC3C4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.901
- 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 · 7973026