Molecule card · MolClass #31897
4257396
4257396: 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
- 4257396Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31897
- InChIKey
- VEXKKSCUJDTNDT-UHFFFAOYSA-N
- Canonical SMILES
- CCNc2nc(NCc1ccccc1)nc(n2)Oc3ccc(O)nn3
- Standard InChI
- InChI=1S/C16H17N7O2/c1-2-17-14-19-15(18-10-11-6-4-3-5-7-11)21-16(20-14)25-13-9-8-12(24)22-23-13/h3-9H,2,10H2,1H3,(H,22,24)(H2,17,18,19,20,21)
- Stored Murcko scaffold
- n1nc(Oc2ncnc(n2)NCc3ccccc3)ccc1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.957
- 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 · 4257396