Molecule card · MolClass #26905
24823505
24823505: 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
- 24823505Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26905
- InChIKey
- OMELJXJCHYXPCB-TXKVZMQQSA-N
- Canonical SMILES
- COc1ccc(cc1)C=NN=C2CC(C)(C)Cc3nnc(O)cc23
- Standard InChI
- InChI=1S/C18H20N4O2/c1-18(2)9-15(14-8-17(23)22-21-16(14)10-18)20-19-11-12-4-6-13(24-3)7-5-12/h4-8,11H,9-10H2,1-3H3,(H,22,23)/b19-11+,20-15-
- Stored Murcko scaffold
- n1nc2c(cc1)C(=NN=Cc3ccccc3)CCC2
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
- 79.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.309
- 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 · 24823505