Molecule card · MolClass #40445
4247407
4247407: 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
- 4247407Mitochondrial Fusion · compound_name
- MolClass ID
- 40445
- InChIKey
- QTDWUILPNWDZMW-UHFFFAOYSA-N
- Canonical SMILES
- CCC1CCCCN1C3C(=O)Nc2cc(ccc2S3)C(=O)OC
- Standard InChI
- InChI=1S/C17H22N2O3S/c1-3-12-6-4-5-9-19(12)16-15(20)18-13-10-11(17(21)22-2)7-8-14(13)23-16/h7-8,10,12,16H,3-6,9H2,1-2H3,(H,18,20)
- Stored Murcko scaffold
- S1c2ccccc2N[CH]C1N3CCCCC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.631
- 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 · 4247407