Molecule card · MolClass #31037
860782
860782: 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
- 860782Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31037
- InChIKey
- VANBXBBWVZDVSC-AFUMVMLFSA-N
- Canonical SMILES
- CCOC(C)=Nn3c1nc4ccccc4(nc1c2C(=O)N(CC(C)C)C(C)=Nc23)
- Standard InChI
- InChI=1S/C21H24N6O2/c1-6-29-14(5)25-27-19-17(21(28)26(11-12(2)3)13(4)22-19)18-20(27)24-16-10-8-7-9-15(16)23-18/h7-10,12H,6,11H2,1-5H3/b25-14+
- Stored Murcko scaffold
- n1cnc2[nH]c3nc4ccccc4nc3c2c1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.625
- 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 · 860782