Molecule card · MolClass #37095
4250269
4250269: 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
- 4250269Mitochondrial Fusion · compound_name
- MolClass ID
- 37095
- InChIKey
- VUTMVBPICZSZHX-REZTVBANSA-N
- Canonical SMILES
- CC3(C)(OC(=O)C(C=NN2C=Nc1ccccc1C2(=O))=C(O)O3)
- Standard InChI
- InChI=1S/C15H13N3O5/c1-15(2)22-13(20)10(14(21)23-15)7-17-18-8-16-11-6-4-3-5-9(11)12(18)19/h3-8,20H,1-2H3/b17-7+
- Stored Murcko scaffold
- N1=CN(N=CC=2[CH]OCOC2)[CH]c3ccccc13
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.461
- 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 · 4250269