Molecule card · MolClass #34611
24823240
24823240: 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
- 24823240Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34611
- InChIKey
- CLRCWDRZADZNRA-MLBXATLCSA-N
- Canonical SMILES
- COc1ccc(cc1)c3cnnc(NN=CC=Cc2ccco2)n3
- Standard InChI
- InChI=1S/C17H15N5O2/c1-23-14-8-6-13(7-9-14)16-12-19-22-17(20-16)21-18-10-2-4-15-5-3-11-24-15/h2-12H,1H3,(H,20,21,22)/b4-2+,18-10+
- Stored Murcko scaffold
- n1nc(nc(c1)-c2ccccc2)NN=CC=Cc3occc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.862
- 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 · 24823240