Molecule card · MolClass #17993
3024428
3024428: 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
- 17993
- InChIKey
- RQVFFDJGRSACKA-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C(=O)NC(Nc2ccc1c(COC1(=O))c2)=S
- Standard InChI
- InChI=1S/C14H16N2O3S/c1-14(2,3)12(18)16-13(20)15-9-4-5-10-8(6-9)7-19-11(10)17/h4-6H,7H2,1-3H3,(H2,15,16,18,20)
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1
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.
- Mycophenolic acid#1708
- 24280-93-1#6082
- 3650144#12265
- 22414536#29762
- 22401921#29909
- 26728333#32550
- 846888#32580
- 14742698#42091
- 17431814#43609
- 22412082#44474
- 844705#47759
- 14736795#48577
- COc1cc2c(cc1OC)C(=O)OC2#155675
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 99.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.587
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3024428