Molecule card · MolClass #44915
7977054
7977054: 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
- 7977054Mitochondrial Fusion · compound_name
- MolClass ID
- 44915
- InChIKey
- DDXYTIBHNLIZKR-SKLSXVDLSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C(O)=CC=NC3=C(C)N(C)N(c2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C22H23N3O4/c1-15-21(22(27)25(24(15)2)17-8-6-5-7-9-17)23-13-12-18(26)16-10-11-19(28-3)20(14-16)29-4/h5-14,26H,1-4H3/b18-12+,23-13+
- Stored Murcko scaffold
- N(=CC=Cc1ccccc1)C2=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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.753
- 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 · 7977054