Molecule card · MolClass #48528
4265661
4265661: 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
- 4265661Mitochondrial Fusion · compound_name
- MolClass ID
- 48528
- InChIKey
- MBUVKBAKUNGMSB-UHFFFAOYSA-N
- Canonical SMILES
- CC3=CCC(Cc1nc2ccccc2(o1))C3(C)(C)
- Standard InChI
- InChI=1S/C16H19NO/c1-11-8-9-12(16(11,2)3)10-15-17-13-6-4-5-7-14(13)18-15/h4-8,12H,9-10H2,1-3H3
- Stored Murcko scaffold
- n1c2ccccc2oc1CC3CC=CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.033
- 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 · 4265661