Molecule card · MolClass #32669
851811
851811: 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
- 851811Antifungal Pump Inhibitors · compound_name851811Mitochondrial Fusion · compound_name
- MolClass ID
- 32669
- InChIKey
- KFWSTQQMRALWSX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1c(O)nc2ccccc2(c1(O)))NCc3ccccc3(F)
- Standard InChI
- InChI=1S/C18H15FN2O3/c19-14-7-3-1-5-11(14)10-20-16(22)9-13-17(23)12-6-2-4-8-15(12)21-18(13)24/h1-8H,9-10H2,(H,20,22)(H2,21,23,24)
- Stored Murcko scaffold
- n1cc(cc2ccccc12)C[CH]NCc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.129
- 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 · 851811
Mitochondrial Fusion
Dataset #19 · 851811