Molecule card · MolClass #47055
17410490
17410490: 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
- 17410490Mitochondrial Fusion · compound_name
- MolClass ID
- 47055
- InChIKey
- NBGGPEHUBYONTB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3cnc1c(c(C)nn1(C))c3(Oc2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C17H16ClN3O3/c1-4-23-17(22)13-9-19-16-14(10(2)20-21(16)3)15(13)24-12-7-5-11(18)6-8-12/h5-9H,4H2,1-3H3
- Stored Murcko scaffold
- n1cc2c(Oc3ccccc3)ccnc2[nH]1
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.
- 24818703#30383
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.781 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.072
- 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 · 17410490