Molecule card · MolClass #40952
4260506
4260506: 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
- 4260506Mitochondrial Fusion · compound_name
- MolClass ID
- 40952
- InChIKey
- CTQHHKCTNDZTQH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC1NCCNC1(=O))OCc2ccccc2
- Standard InChI
- InChI=1S/C13H16N2O3/c16-12(8-11-13(17)15-7-6-14-11)18-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,15,17)
- Stored Murcko scaffold
- O([CH]CC1[CH]NCCN1)Cc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.318
- 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 · 4260506