Molecule card · MolClass #82869
28576
28576: 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
- 82869
- InChIKey
- BQSJTQLCZDPROO-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)COc1ccc(cc1(C#N))c2nc(C)c(C(O)=O)s2
- Standard InChI
- InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
- Stored Murcko scaffold
- n1ccsc1-c2ccccc2
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.
- 24817206#30023
- 24837644#42066
- 7969551#44445
- 3715833#45934
- 24820066#45992
- 4248926#46169
- 24817072#48400
- SPB 03738#58215
- CC(=NNC(N)=S)c1csc(-c2ccccc2)n1#150890
- CCOC(=O)c1sc(nc1O)c1ccc(C)cc1#154957
- NC(=NO)c1csc(n1)c1ccc(F)cc1F#154959
- CC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F#154965
- CCOC(=O)c1sc(nc1C(=O)OCC)c1ccccc1#155012
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.673
- 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.
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM737