Molecule card · MolClass #35483
859430
859430: 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
- 859430Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35483
- InChIKey
- VJWMTHKSCFHADK-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN3C(=N)N(CC(O)COc1ccc(C)cc1)c2ccccc23
- Standard InChI
- InChI=1S/C21H27N3O2/c1-3-4-13-23-19-7-5-6-8-20(19)24(21(23)22)14-17(25)15-26-18-11-9-16(2)10-12-18/h5-12,17,22,25H,3-4,13-15H2,1-2H3
- Stored Murcko scaffold
- O(c1ccccc1)CCCN2[CH]Nc3ccccc32
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.598
- 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 · 859430