Molecule card · MolClass #30632
26663108
26663108: 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
- 26663108Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30632
- InChIKey
- OLYUQJXHEKWANF-UHFFFAOYSA-N
- Canonical SMILES
- OCCCNc1nc(nc2c3ccccc3(oc12))c4ccccc4
- Standard InChI
- InChI=1S/C19H17N3O2/c23-12-6-11-20-19-17-16(14-9-4-5-10-15(14)24-17)21-18(22-19)13-7-2-1-3-8-13/h1-5,7-10,23H,6,11-12H2,(H,20,21,22)
- Stored Murcko scaffold
- n1cc2oc3ccccc3c2nc1-c4ccccc4
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.
- 1147108#18352
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
- 71.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.698
- 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 · 26663108