Molecule card · MolClass #30705
49646275
49646275: 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
- 49646275Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30705
- InChIKey
- BIFSGKZLPBOGHD-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn2nc(NC(=O)CC)c1cc3cc(ccc3(nc12))OC
- Standard InChI
- InChI=1S/C18H22N4O2/c1-4-6-9-22-18-14(17(21-22)20-16(23)5-2)11-12-10-13(24-3)7-8-15(12)19-18/h7-8,10-11H,4-6,9H2,1-3H3,(H,20,21,23)
- Stored Murcko scaffold
- n1cc2cc3ccccc3nc2[nH]1
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.881
- 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 · 49646275