Molecule card · MolClass #40096
24808116
24808116: 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
- 24808116Mitochondrial Fusion · compound_name
- MolClass ID
- 40096
- InChIKey
- UMZOUEPDWFXKRI-UHFFFAOYSA-N
- Canonical SMILES
- NC=3C(=O)Oc1ccccc1C=3(NCCN2CCCCC2)
- Standard InChI
- InChI=1S/C16H21N3O2/c17-14-15(18-8-11-19-9-4-1-5-10-19)12-6-2-3-7-13(12)21-16(14)20/h2-3,6-7,18H,1,4-5,8-11,17H2
- Stored Murcko scaffold
- O1[CH]C=C(NCCN2CCCCC2)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.399
- 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 · 24808116