Molecule card · MolClass #44890
24828722
24828722: 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
- 24828722Mitochondrial Fusion · compound_name
- MolClass ID
- 44890
- InChIKey
- GSPHQXRMXUJVIU-VAWYXSNFSA-N
- Canonical SMILES
- CC(OC(=O)C=Cc1ccco1)C(=O)NC3=C(C)N(C)N(c2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C21H21N3O5/c1-14-19(21(27)24(23(14)3)16-8-5-4-6-9-16)22-20(26)15(2)29-18(25)12-11-17-10-7-13-28-17/h4-13,15H,1-3H3,(H,22,26)/b12-11+
- Stored Murcko scaffold
- o1cccc1C=C[CH]OC[CH]NC2=CNN([CH]2)c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.247
- 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 · 24828722