Molecule card · MolClass #34943
22401191
22401191: 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
- 22401191Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34943
- InChIKey
- PWOQIUQFNNEYTO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c3nccnc3(C(=O)N1CCN(CC1)c2ccccc2)
- Standard InChI
- InChI=1S/C16H16N4O3/c21-15(13-14(16(22)23)18-7-6-17-13)20-10-8-19(9-11-20)12-4-2-1-3-5-12/h1-7H,8-11H2,(H,22,23)
- Stored Murcko scaffold
- n1ccnc(c1)[CH]N2CCN(c3ccccc3)CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.789
- 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 · 22401191