Molecule card · MolClass #31512
14730946
14730946: 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
- 14730946Antifungal Pump Inhibitors · compound_name14730946Mitochondrial Fusion · compound_name
- MolClass ID
- 31512
- InChIKey
- IDVIIQRBBRGTRR-HWKANZROSA-N
- Canonical SMILES
- O=C(C=Cc1ccc(c(c1)Cl)Cl)n2cccn2
- Standard InChI
- InChI=1S/C12H8Cl2N2O/c13-10-4-2-9(8-11(10)14)3-5-12(17)16-7-1-6-15-16/h1-8H/b5-3+
- Stored Murcko scaffold
- n1cccn1[CH]C=Cc2ccccc2
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.
- 14739047#42101
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 34.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.111 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.592
- 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 · 14730946
Mitochondrial Fusion
Dataset #19 · 14730946