Molecule card · MolClass #31566
865686
865686: 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
- 865686Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31566
- InChIKey
- PHNGULWPCNBQHL-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nonc1c2noc(n2)N3CCOCC3
- Standard InChI
- InChI=1S/C8H10N6O3/c9-6-5(11-17-12-6)7-10-8(16-13-7)14-1-3-15-4-2-14/h1-4H2,(H2,9,12)
- Stored Murcko scaffold
- n1onc(c1)-c2noc(n2)N3CCOCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.204 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.98
- 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 · 865686