Molecule card · MolClass #62429
KM 05969
KM 05969: 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
- KM 05969Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 62429
- InChIKey
- MQWFFVLHXWGVFQ-UKTHLTGXSA-N
- Canonical SMILES
- CS(=O)(=O)C(C#N)=Cc2ccccc2(OCc1c(cccc1Cl)Cl)
- Standard InChI
- InChI=1S/C17H13Cl2NO3S/c1-24(21,22)13(10-20)9-12-5-2-3-8-17(12)23-11-14-15(18)6-4-7-16(14)19/h2-9H,11H2,1H3/b13-9+
- Stored Murcko scaffold
- O(c1ccccc1)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.
- LOPAC 00909#433
- LOPAC 00132#828
- LOPAC 01274#1118
- Monobenzone#1994
- 163930-30-1#3783
- 61439-60-9#6515
- 3048-12-2#8029
- 9884593#9522
- 9798284#9531
- 3614389#12100
- 3614392#12101
- 3614394#12102
- 3891#22259
- 103673719#25169
- 22404295#34897
- 24793247#49557
- 22416576#49863
- 22413754#49899
- 22408201#50033
- 22405294#50194
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 75.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.362
- 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 · KM 05969