Molecule card · MolClass #29404
866103
866103: 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
- 866103Antifungal Pump Inhibitors · compound_name866103Mitochondrial Fusion · compound_name
- MolClass ID
- 29404
- InChIKey
- HRJHKIFBAVNTKI-LBPRGKRZSA-N
- Canonical SMILES
- O=C2CN(CCc1cccc(F)c1)C(=O)C3CSCN23
- Standard InChI
- InChI=1S/C14H15FN2O2S/c15-11-3-1-2-10(6-11)4-5-16-7-13(18)17-9-20-8-12(17)14(16)19/h1-3,6,12H,4-5,7-9H2/t12-/m0/s1
- Stored Murcko scaffold
- S1CN2[CH]CN([CH]C2C1)CCc3ccccc3
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
- 4
- 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
- 65.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.163
- 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 · 866103
Mitochondrial Fusion
Dataset #19 · 866103