Molecule card · MolClass #28381
862917
862917: 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
- 862917Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28381
- InChIKey
- VHWPVFLQOPFZLH-UHFFFAOYSA-N
- Canonical SMILES
- CCc2nc1c4ccccc4(oc1c(n2)N3CCCC3(C(=O)O))
- Standard InChI
- InChI=1S/C17H17N3O3/c1-2-13-18-14-10-6-3-4-8-12(10)23-15(14)16(19-13)20-9-5-7-11(20)17(21)22/h3-4,6,8,11H,2,5,7,9H2,1H3,(H,21,22)
- Stored Murcko scaffold
- n1cnc(c2oc3ccccc3c12)N4CCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.833
- 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 · 862917