Molecule card · MolClass #12608
1914646
1914646: 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
- 24801349Mitochondrial Fusion · compound_name
- MolClass ID
- 12608
- InChIKey
- JJCRZGZRPJNFEL-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(C)n(Cc1ccccc1)c3ccc(cc23)C(=O)OCCCN(C)C
- Standard InChI
- InChI=1S/C23H28N2O2/c1-17-18(2)25(16-19-9-6-5-7-10-19)22-12-11-20(15-21(17)22)23(26)27-14-8-13-24(3)4/h5-7,9-12,15H,8,13-14,16H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)Cn2ccc3ccccc32
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.
- LOPAC 00754#197
- LOPAC 00910#452
- LOPAC 01017#608
- LOPAC 01113#706
- 3214792#11746
- 3215402#11783
- 1914131#12553
- 1914594#12603
- 1723076#12655
- 850#19356
- 855#19361
- 865#19370
- 867#19372
- 873#19376
- 882#19383
- 2522#20963
- 2639#21069
- 4496#22838
- 14726276#47878
- 26719785#48921
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.481 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.488
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1914646
Mitochondrial Fusion
Dataset #19 · 24801349