Molecule card · MolClass #31956
4261414
4261414: 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
- 4261414Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31956
- InChIKey
- CNBYZJFKMSTQAL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCC1COc2ccccc2(O1))Nc3ncccc3(O)
- Standard InChI
- InChI=1S/C16H16N2O4/c19-12-4-3-9-17-16(12)18-15(20)8-7-11-10-21-13-5-1-2-6-14(13)22-11/h1-6,9,11,19H,7-8,10H2,(H,17,18,20)
- Stored Murcko scaffold
- n1ccccc1N[CH]CCC2Oc3ccccc3OC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.164
- 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 · 4261414