Molecule card · MolClass #28242
858577
858577: 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
- 858577Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28242
- InChIKey
- ZNQPBWPWNXLKKI-UHFFFAOYSA-N
- Canonical SMILES
- OCCCN2c4ccccc4(Nc1nnc(cc12)c3ccccc3)
- Standard InChI
- InChI=1S/C19H18N4O/c24-12-6-11-23-17-10-5-4-9-15(17)20-19-18(23)13-16(21-22-19)14-7-2-1-3-8-14/h1-5,7-10,13,24H,6,11-12H2,(H,20,22)
- Stored Murcko scaffold
- n1nc2Nc3ccccc3Nc2cc1-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.
- 3029578#17144
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.81
- 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 · 858577