Molecule card · MolClass #48150
17513134
17513134: 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
- 17513134Mitochondrial Fusion · compound_name
- MolClass ID
- 48150
- InChIKey
- DZCCGJJHTDQHHO-UHFFFAOYSA-N
- Canonical SMILES
- O=C4C(=CNN1CCOCC1)C(=O)N(c2ccccc2)C(N4(c3ccccc3))=S
- Standard InChI
- InChI=1S/C21H20N4O3S/c26-19-18(15-22-23-11-13-28-14-12-23)20(27)25(17-9-5-2-6-10-17)21(29)24(19)16-7-3-1-4-8-16/h1-10,15,22H,11-14H2
- Stored Murcko scaffold
- O1CCN(NC=C2[CH]N([CH]N([CH]2)c3ccccc3)c4ccccc4)CC1
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
- 7
- 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
- 97.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.864
- 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 · 17513134