Molecule card · MolClass #49483
24798052
24798052: 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
- 24798052Mitochondrial Fusion · compound_name
- MolClass ID
- 49483
- InChIKey
- BHMAAIAPZUZRTC-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C2Nc3c(O)cc(c(c3(C1C=CCC12))[N+](=O)[O-])Cl
- Standard InChI
- InChI=1S/C15H17ClN2O3/c1-7(2)13-9-5-3-4-8(9)12-14(17-13)11(19)6-10(16)15(12)18(20)21/h3-4,6-9,13,17,19H,5H2,1-2H3
- Stored Murcko scaffold
- c1ccc2c(c1)NCC3CC=CC23
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.
- 654089#10990
- 24823404#25997
- 22405080#26444
- 850390#27638
- 49644894#30634
- 47194046#31066
- 22415016#46034
- NC(=O)c1cccc2C3C=CCC3C(Nc21)C(O)=O#151058
- NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)C(O)=O#151059
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.761 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.148
- 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 · 24798052