Molecule card · MolClass #27604
17402952
17402952: 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
- 17402952Antifungal Pump Inhibitors · compound_name17402952Mitochondrial Fusion · compound_name
- MolClass ID
- 27604
- InChIKey
- GTBQDNPKLQYVCQ-UHFFFAOYSA-N
- Canonical SMILES
- C#CCOC(=O)NC=1C=CC(=O)N(C=1)Cc2c(cccc2Cl)Cl
- Standard InChI
- InChI=1S/C16H12Cl2N2O3/c1-2-8-23-16(22)19-11-6-7-15(21)20(9-11)10-12-13(17)4-3-5-14(12)18/h1,3-7,9H,8,10H2,(H,19,22)
- Stored Murcko scaffold
- c1ccc(cc1)CN2C=CC=C[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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.185 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.001
- 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 · 17402952
Mitochondrial Fusion
Dataset #19 · 17402952