Molecule card · MolClass #43136
4251933
4251933: 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
- 4251933Mitochondrial Fusion · compound_name
- MolClass ID
- 43136
- InChIKey
- YHNFRCGVGHVJSA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Cn3nnc2C(=O)N(C=Nc23)CC(=O)OCc4ccccc4
- Standard InChI
- InChI=1S/C21H19N5O3/c1-15-7-9-16(10-8-15)11-26-20-19(23-24-26)21(28)25(14-22-20)12-18(27)29-13-17-5-3-2-4-6-17/h2-10,14H,11-13H2,1H3
- Stored Murcko scaffold
- n1nn(c2N=CN([CH]c12)C[CH]OCc3ccccc3)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.
- 4245400#43120
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.864
- 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 · 4251933