Molecule card · MolClass #28217
17406898
17406898: 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
- 17406898Antifungal Pump Inhibitors · compound_name17406898Mitochondrial Fusion · compound_name
- MolClass ID
- 28217
- InChIKey
- HXGQRWZADXCETM-UHFFFAOYSA-N
- Canonical SMILES
- O=C3Nc1ccccc1C(=O)C3(Cc2ccccc2)Cl
- Standard InChI
- InChI=1S/C16H12ClNO2/c17-16(10-11-6-2-1-3-7-11)14(19)12-8-4-5-9-13(12)18-15(16)20/h1-9H,10H2,(H,18,20)
- Stored Murcko scaffold
- c1ccc(cc1)CC2[CH]Nc3ccccc3[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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.726 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.787
- 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 · 17406898
Mitochondrial Fusion
Dataset #19 · 17406898