Molecule card · MolClass #32135
14742118
14742118: 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
- 14742118Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32135
- InChIKey
- VREFWGRWFUFDMN-UHFFFAOYSA-N
- Canonical SMILES
- CCc3nc(Nc1ccccc1)c4oc2ccccc2c4(n3)
- Standard InChI
- InChI=1S/C18H15N3O/c1-2-15-20-16-13-10-6-7-11-14(13)22-17(16)18(21-15)19-12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,19,20,21)
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)c1Nc4ccccc4
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.
- 1256727#15281
- 49647444#29225
- Cc1ccc(Nc2ncnc3c2oc2ccccc23)cc1#151258
- CC(=O)Nc1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1#151508
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 50.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.725
- 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 · 14742118