Molecule card · MolClass #43785
16952505
16952505: 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
- 16952505Mitochondrial Fusion · compound_name
- MolClass ID
- 43785
- InChIKey
- RNBLOXRFPHDPRD-UHFFFAOYSA-N
- Canonical SMILES
- COCCn2c(nc1c2(C(=O)NC(=O)N1(CC(C)C)))c3ccsc3
- Standard InChI
- InChI=1S/C16H20N4O3S/c1-10(2)8-20-14-12(15(21)18-16(20)22)19(5-6-23-3)13(17-14)11-4-7-24-9-11/h4,7,9-10H,5-6,8H2,1-3H3,(H,18,21,22)
- Stored Murcko scaffold
- [N]1[CH]N[CH]c2[nH]c(nc12)-c3cscc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.901
- 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 · 16952505