Molecule card · MolClass #28768
859671
859671: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 859671Antifungal Pump Inhibitors · compound_name859671Mitochondrial Fusion · compound_name
- MolClass ID
- 28768
- InChIKey
- HCUSXUPJNXCNJY-UHFFFAOYSA-N
- Canonical SMILES
- c2nc1Oc4ccc(cc4(CNc1c(n2)N3CCOCC3))Br
- Standard InChI
- InChI=1S/C15H15BrN4O2/c16-11-1-2-12-10(7-11)8-17-13-14(18-9-19-15(13)22-12)20-3-5-21-6-4-20/h1-2,7,9,17H,3-6,8H2
- Stored Murcko scaffold
- n1cnc(c2NCc3ccccc3Oc12)N4CCOCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.209 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.727
- 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 · 859671
Mitochondrial Fusion
Dataset #19 · 859671