Molecule card · MolClass #50255
22401017
22401017: 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
- 22401017Mitochondrial Fusion · compound_name
- MolClass ID
- 50255
- InChIKey
- ZYRVXLMXMPQAQU-HMAPJEAMSA-N
- Canonical SMILES
- COc1ccc(cc1)CN4C(=O)c2ccccc2C(=CNc3ccc(O)cc3)C4(=O)
- Standard InChI
- InChI=1S/C24H20N2O4/c1-30-19-12-6-16(7-13-19)15-26-23(28)21-5-3-2-4-20(21)22(24(26)29)14-25-17-8-10-18(27)11-9-17/h2-14,25,27H,15H2,1H3/b22-14-
- Stored Murcko scaffold
- c1ccc(cc1)NC=C2[CH]N([CH]c3ccccc32)Cc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.067
- 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 · 22401017