Molecule card · MolClass #33760
49646869
49646869: 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
- 49646869Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33760
- InChIKey
- DLENMQKOYIQQQV-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(Cn1ccnc1)c(C)c(c3(Cn2ccnc2))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H17N5O2/c1-12-7-14(8-19-5-3-17-10-19)13(2)16(21(22)23)15(12)9-20-6-4-18-11-20/h3-7,10-11H,8-9H2,1-2H3
- Stored Murcko scaffold
- n1ccn(c1)Cc2ccc(cc2)Cn3cncc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.485
- 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 · 49646869