Molecule card · MolClass #49697
24784851
24784851: 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
- 24784851Mitochondrial Fusion · compound_name
- MolClass ID
- 49697
- InChIKey
- NHBXRQRKMMKNMD-UHFFFAOYSA-N
- Canonical SMILES
- CC2=C(C(=O)N(c1ccccc1)N2(C))C(c3ccc(cc3Cl)Cl)C4=C(O)Oc5ccccc5(C4(=O))
- Standard InChI
- InChI=1S/C27H20Cl2N2O4/c1-15-22(26(33)31(30(15)2)17-8-4-3-5-9-17)23(18-13-12-16(28)14-20(18)29)24-25(32)19-10-6-7-11-21(19)35-27(24)34/h3-14,23,34H,1-2H3
- Stored Murcko scaffold
- O1C=C([CH]c2ccccc12)C(c3ccccc3)C4=CNN([CH]4)c5ccccc5
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
- 5
- 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
- 70.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 507.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.64
- 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 · 24784851