Molecule card · MolClass #29479
24817621
24817621: 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
- 24817621Antifungal Pump Inhibitors · compound_name24817621Mitochondrial Fusion · compound_name
- MolClass ID
- 29479
- InChIKey
- KNABZFDFZZRLPK-IDUWFGFVSA-N
- Canonical SMILES
- CON=Cc1cc(cn1(C))C(=O)c2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C14H12Cl2N2O2/c1-18-8-9(5-11(18)7-17-20-2)14(19)12-4-3-10(15)6-13(12)16/h3-8H,1-2H3/b17-7-
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2cc[nH]c2
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.164 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.386
- 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 · 24817621
Mitochondrial Fusion
Dataset #19 · 24817621