Molecule card · MolClass #28482
844484
844484: 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
- 844484Antifungal Pump Inhibitors · compound_name844484Mitochondrial Fusion · compound_name
- MolClass ID
- 28482
- InChIKey
- RPYFWWHSPMJDNM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2c(c1)cc3C4=NCCCN4(CCn23)
- Standard InChI
- InChI=1S/C15H17N3O/c1-19-12-3-4-13-11(9-12)10-14-15-16-5-2-6-17(15)7-8-18(13)14/h3-4,9-10H,2,5-8H2,1H3
- Stored Murcko scaffold
- N1=C2c3cc4ccccc4n3CCN2CCC1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.924
- 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 · 844484
Mitochondrial Fusion
Dataset #19 · 844484