Molecule card · MolClass #29381
17409718
17409718: 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
- 17409718Antifungal Pump Inhibitors · compound_name17409718Mitochondrial Fusion · compound_name
- MolClass ID
- 29381
- InChIKey
- RRHNECFQPDUOPU-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c4cnc(c1cnc2c(cnn2(c1))c3ccc(cc3)Cl)c(c4)Cl
- Standard InChI
- InChI=1S/C18H9Cl2F3N4/c19-13-3-1-10(2-4-13)14-8-26-27-9-11(6-25-17(14)27)16-15(20)5-12(7-24-16)18(21,22)23/h1-9H
- Stored Murcko scaffold
- n1ccccc1-c2cnc3c(cnn3c2)-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.
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.343
- 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 · 17409718
Mitochondrial Fusion
Dataset #19 · 17409718