Molecule card · MolClass #45079
24803571
24803571: 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
- 24803571Mitochondrial Fusion · compound_name
- MolClass ID
- 45079
- InChIKey
- JIMUPMLIZHOIBL-KPUGQTCVSA-N
- Canonical SMILES
- Cc3ccccc3(C=C2C(=O)N(N=Cc1cc(ccc1(O))[N+](=O)[O-])C(=S)S2)
- Standard InChI
- InChI=1S/C18H13N3O4S2/c1-11-4-2-3-5-12(11)9-16-17(23)20(18(26)27-16)19-10-13-8-14(21(24)25)6-7-15(13)22/h2-10,22H,1H3/b16-9-,19-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2[CH]SC(=Cc3ccccc3)[CH]2
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
- 4
- 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
- 153.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.106
- 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 · 24803571