Molecule card · MolClass #31398
17511994
17511994: 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
- 17511994Antifungal Pump Inhibitors · compound_name17511994Mitochondrial Fusion · compound_name
- MolClass ID
- 31398
- InChIKey
- CMRJNXIGRAVTPW-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)Cn3cc(nc23)c4ccc(c(c4)Cl)Cl
- Standard InChI
- InChI=1S/C16H10Cl2N2/c17-13-6-5-10(7-14(13)18)15-9-20-8-11-3-1-2-4-12(11)16(20)19-15/h1-7,9H,8H2
- Stored Murcko scaffold
- n1c(cn2c1-c3ccccc3C2)-c4ccccc4
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.
- 26660003#33053
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.17 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.415
- 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 · 17511994
Mitochondrial Fusion
Dataset #19 · 17511994