Molecule card · MolClass #80371
CD 02448
CD 02448: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- CD 02448Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80371
- InChIKey
- VYLDWGBHAYIHPY-UHFFFAOYSA-N
- Canonical SMILES
- [Cl-].[N+]=C(Nc1ccc(F)cc1)SCc2c(cccc2Cl)Cl
- Standard InChI
- InChI=1S/C14H11Cl2FN2S.ClH/c15-12-2-1-3-13(16)11(12)8-20-14(18)19-10-6-4-9(17)5-7-10;/h1-7H,8H2,(H2,18,19);1H
- Stored Murcko scaffold
- S([CH]Nc1ccccc1)Cc2ccccc2
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.
- 17504264#50727
- CD 02452#54290
- RF 02458#80599
- RF 02465#80600
- RDR 01678#81138
- RDR 01679#81139
- [ClH-].Fc1ccc(NC(=[NH2+])SCc2c(Cl)cccc2Cl)cc1#150781
- [ClH-].Cc1c(C)c(C)c(CSC(=[NH2+])Nc2ccc(F)cc2)c(C)c1C#150782
- Cl.COc1ccccc1NC(=N)SCc1ccccc1#154715
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.682 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.281
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · CD 02448