Molecule card · MolClass #30495
847789
847789: 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
- 847789Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30495
- InChIKey
- BQKRFZWEWZMHLD-UHFFFAOYSA-N
- Canonical SMILES
- Nc3nc(Nc2cccc1ccccc12)nc(n3)C4CCCC4(=O)
- Standard InChI
- InChI=1S/C18H17N5O/c19-17-21-16(13-8-4-10-15(13)24)22-18(23-17)20-14-9-3-6-11-5-1-2-7-12(11)14/h1-3,5-7,9,13H,4,8,10H2,(H3,19,20,21,22,23)
- Stored Murcko scaffold
- n1cnc(nc1Nc2cccc3ccccc32)C4[CH]CCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.924
- 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 · 847789