Molecule card · MolClass #81198
RJF 00949
RJF 00949: 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
- RJF 00949Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81198
- InChIKey
- CLPMGIKPQBWUHB-DNTJNYDQSA-N
- Canonical SMILES
- Oc2ccccc2(C=NNC(Nc1cc(ccc1Cl)C(F)(F)F)=S)
- Standard InChI
- InChI=1S/C15H11ClF3N3OS/c16-11-6-5-10(15(17,18)19)7-12(11)21-14(24)22-20-8-9-3-1-2-4-13(9)23/h1-8,23H,(H2,21,22,24)/b20-8+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]Nc2ccccc2
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.
- 1917629#13044
- 1921332#13549
- 1915887#13730
- 24828954#49261
- 24806300#49416
- 24806297#49428
- 22402732#50883
- RJF 00959#62680
- CD 03254#80377
- PD 00357#80571
- RJF 00962#80645
- RDR 00691#81134
- RJF 01010#81199
- Oc1c(Cl)cc(Cl)cc1C=NNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1#150789
- Cc1cccc(NC(=S)NN=Cc2ccc(F)cc2)c1#150838
- COc1ccccc1NC(=S)NN=Cc1ccccc1O#150853
- Cc1cc(Br)ccc1NC(=S)NN=Cc1cc(Cl)cc(Cl)c1O#151820
- Oc1ccccc1C=NNC(=S)Nc1cc(C(F)(F)F)ccc1Cl#151840
- Oc1ccccc1C=NNC(=S)Nc1cccc(Cl)c1#151841
- Oc1ccccc1C=NNC(=S)Nc1cccc(F)c1#151842
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.782 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.505
- 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 · RJF 00949