Molecule card · MolClass #6515
61439-60-9
61439-60-9: 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
- MolClass ID
- 6515
- InChIKey
- BJMILJUXEDKWDJ-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)(=O)OCCc1ccc(cc1)OCc2ccccc2
- Standard InChI
- InChI=1S/C16H18O4S/c1-21(17,18)20-12-11-14-7-9-16(10-8-14)19-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
- 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
- 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
- 17504094#50718
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.624
- 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.
Toxicity Benchmark
Dataset #5 · 61439-60-9