Molecule card · MolClass #43171
24823282
24823282: 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
- 24823282Mitochondrial Fusion · compound_name
- MolClass ID
- 43171
- InChIKey
- VVKWYFAYAFLLCA-AWQFTUOYSA-N
- Canonical SMILES
- COCc1c(nnn1c2nonc2(N))C(=O)NN=Cc4cccc3ccccc34
- Standard InChI
- InChI=1S/C18H16N8O3/c1-28-10-14-15(21-25-26(14)17-16(19)23-29-24-17)18(27)22-20-9-12-7-4-6-11-5-2-3-8-13(11)12/h2-9H,10H2,1H3,(H2,19,23)(H,22,27)/b20-9+
- Stored Murcko scaffold
- n1nn(cc1[CH]NN=Cc2cccc3ccccc23)-c4nonc4
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.
- 49715859#34318
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.31
- 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 · 24823282