Molecule card · MolClass #40286
17432189
17432189: 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
- 17432189Mitochondrial Fusion · compound_name
- MolClass ID
- 40286
- InChIKey
- FYKUTQMGKSGWBF-MKMNVTDBSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))N4NC(=O)C(=Cc2cc3OCOc3(cc2[N+](=O)[O-]))C4(=O)
- Standard InChI
- InChI=1S/C19H15N3O6/c1-10-3-4-13(5-11(10)2)21-19(24)14(18(23)20-21)6-12-7-16-17(28-9-27-16)8-15(12)22(25)26/h3-8H,9H2,1-2H3,(H,20,23)/b14-6+
- Stored Murcko scaffold
- O1c2ccc(C=C3[CH]NN([CH]3)c4ccccc4)cc2OC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.334
- 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 · 17432189