Molecule card · MolClass #27221
865136
865136: 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
- 865136Antifungal Pump Inhibitors · compound_name865136Mitochondrial Fusion · compound_name
- MolClass ID
- 27221
- InChIKey
- ACIJLVMBHSTHLJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1nc(nc1Cl)Cl)C2=Cc3ccccc3(OC2(=O))
- Standard InChI
- InChI=1S/C13H7Cl2N3O3/c14-12-16-13(15)18(17-12)6-9(19)8-5-7-3-1-2-4-10(7)21-11(8)20/h1-5H,6H2
- Stored Murcko scaffold
- n1cnn(c1)C[CH]C=2[CH]Oc3ccccc3C2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.119 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.349
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 865136
Mitochondrial Fusion
Dataset #19 · 865136