Molecule card · MolClass #47115
24827872
24827872: 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
- 24827872Mitochondrial Fusion · compound_name
- MolClass ID
- 47115
- InChIKey
- ALYZMQZEFJWCKN-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ncc(n4(CCOC(=O)C23(CC1CC(CC(C1)C2)C3)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H23N3O4/c1-11-18-10-15(20(22)23)19(11)2-3-24-16(21)17-7-12-4-13(8-17)6-14(5-12)9-17/h10,12-14H,2-9H2,1H3
- Stored Murcko scaffold
- n1ccn(c1)CCO[CH]C23CC4CC(CC(C4)C2)C3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.555
- 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.
Mitochondrial Fusion
Dataset #19 · 24827872