Molecule card · MolClass #17717
1918079
1918079: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24841169Mitochondrial Fusion · compound_name
- MolClass ID
- 17717
- InChIKey
- CHSPZGXRMZCTKO-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC(NC(=O)C3(=NNc1cc2OCOc2(cc1[N+](=O)[O-])))=S
- Standard InChI
- InChI=1S/C11H7N5O6S/c17-9-8(10(18)13-11(23)12-9)15-14-4-1-6-7(22-3-21-6)2-5(4)16(19)20/h1-2,14H,3H2,(H2,12,13,17,18,23)
- Stored Murcko scaffold
- N(Nc1ccc2OCOc2c1)=C3[CH]N[CH]N[CH]3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 176.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.557
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1918079
Mitochondrial Fusion
Dataset #19 · 24841169