Molecule card · MolClass #48054
17514415
17514415: 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
- 17514415Mitochondrial Fusion · compound_name
- MolClass ID
- 48054
- InChIKey
- XIMKEWKKERYSEO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCN1CCOCC1)C(=O)NCC2OCCN2C(=O)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C19H25ClN4O5/c20-15-3-1-14(2-4-15)19(27)24-9-12-29-16(24)13-22-18(26)17(25)21-5-6-23-7-10-28-11-8-23/h1-4,16H,5-13H2,(H,21,25)(H,22,26)
- Stored Murcko scaffold
- O1CCN(CC1)CCN[CH][CH]NCC2OCCN2[CH]c3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.879 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.1
- 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 · 17514415