Molecule card · MolClass #35419
4249653
4249653: 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
- 4249653Antifungal Pump Inhibitors · compound_name4249653Mitochondrial Fusion · compound_name
- MolClass ID
- 35419
- InChIKey
- ZOKUOZUWWKBAKL-UHFFFAOYSA-N
- Canonical SMILES
- N#CCSC2=NC4=C(C(=O)N2(c1ccc(F)cc1))SC(N4(Cc3ccco3))=S
- Standard InChI
- InChI=1S/C18H11FN4O2S3/c19-11-3-5-12(6-4-11)23-16(24)14-15(21-17(23)27-9-7-20)22(18(26)28-14)10-13-2-1-8-25-13/h1-6,8H,9-10H2
- Stored Murcko scaffold
- N1=CN([CH]C=2S[CH]N(C12)Cc3occc3)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 155.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.121
- 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 · 4249653
Mitochondrial Fusion
Dataset #19 · 4249653