Molecule card · MolClass #45974
24829663
24829663: 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
- 24829663Mitochondrial Fusion · compound_name
- MolClass ID
- 45974
- InChIKey
- VAAORRNUAZHTSE-UHFFFAOYSA-N
- Canonical SMILES
- CC2Cc1ccccc1N2C3=CC(=O)CC(C)(C)C3
- Standard InChI
- InChI=1S/C17H21NO/c1-12-8-13-6-4-5-7-16(13)18(12)14-9-15(19)11-17(2,3)10-14/h4-7,9,12H,8,10-11H2,1-3H3
- Stored Murcko scaffold
- c1ccc2c(c1)N(C3=C[CH]CCC3)CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.902
- 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 · 24829663