Molecule card · MolClass #26668
849419
849419: 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
- 849419Antifungal Pump Inhibitors · compound_name849419Mitochondrial Fusion · compound_name
- MolClass ID
- 26668
- InChIKey
- FBXNQYLSNIRUQD-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(CCO1)C4N2CC3(C)(CN4(CC(C)(C2)C3(=O))))
- Standard InChI
- InChI=1S/C17H28N2O2/c1-15(2)7-12(5-6-21-15)13-18-8-16(3)9-19(13)11-17(4,10-18)14(16)20/h12-13H,5-11H2,1-4H3
- Stored Murcko scaffold
- O1CCC(CC1)C2N3CC4[CH]C(C3)CN2C4
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
- 4
- 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
- 32.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.662
- 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 · 849419
Mitochondrial Fusion
Dataset #19 · 849419