Molecule card · MolClass #42237
4252342
4252342: 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
- 4252342Mitochondrial Fusion · compound_name
- MolClass ID
- 42237
- InChIKey
- KMYCKQRDXFVEHQ-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(CC(C)(C)N1(O))OC(=O)c2ccco2)
- Standard InChI
- InChI=1S/C14H21NO4/c1-13(2)8-10(9-14(3,4)15(13)17)19-12(16)11-6-5-7-18-11/h5-7,10,17H,8-9H2,1-4H3
- Stored Murcko scaffold
- o1cccc1[CH]OC2CCNCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.92
- 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 · 4252342