Molecule card · MolClass #33672
49719332
49719332: 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
- 49719332Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33672
- InChIKey
- QPOULSHDDNLDEE-UHFFFAOYSA-N
- Canonical SMILES
- CCn3ccnc3(CNC(=O)c1ccc2oc(nc2(c1))C(C)C)
- Standard InChI
- InChI=1S/C17H20N4O2/c1-4-21-8-7-18-15(21)10-19-16(22)12-5-6-14-13(9-12)20-17(23-14)11(2)3/h5-9,11H,4,10H2,1-3H3,(H,19,22)
- Stored Murcko scaffold
- n1coc2ccc([CH]NCc3ncc[nH]3)cc12
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
- 4
- 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
- 72.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.781
- 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 · 49719332