Molecule card · MolClass #45301
22411592
22411592: 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
- 22411592Mitochondrial Fusion · compound_name
- MolClass ID
- 45301
- InChIKey
- LNVPZXGAECTYBH-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc(CCNC(=O)C2=C(C)C(=O)OC12(CCC(C)CC1))cc3
- Standard InChI
- InChI=1S/C21H27NO3/c1-14-4-6-17(7-5-14)10-13-22-19(23)18-16(3)20(24)25-21(18)11-8-15(2)9-12-21/h4-7,15H,8-13H2,1-3H3,(H,22,23)
- Stored Murcko scaffold
- O1[CH]C=C([CH]NCCc2ccccc2)C13CCCCC3
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.
- 22411741#48595
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.913
- 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 · 22411592