Molecule card · MolClass #18089
1249448
1249448: 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
- 18089
- InChIKey
- MKVIELFIGZTWFL-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OC(=O)c2c(N)scc2(c1ccccc1Cl)
- Standard InChI
- InChI=1S/C14H14ClNO2S/c1-8(2)18-14(17)12-10(7-19-13(12)16)9-5-3-4-6-11(9)15/h3-8H,16H2,1-2H3
- Stored Murcko scaffold
- s1ccc(c1)-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.
- 1950109#16315
- 6049-2020#24937
- 17402993#33636
- 14729462#33848
- 14729965#39814
- 17402378#47857
- 14744335#51412
- 14744766#51413
- COC(=O)c1c(N)scc1c1ccc(Br)cc1#152424
- CCOC(=O)c1c(N)scc1c1ccc(F)cc1#154132
- CCSc1sc(C(=O)OC)c(c2ccc(Cl)cc2)c1C#N#154581
- COc1ccc(cc1)c1c(sc(SC)c1C#N)C(O)=O#154583
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.786 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.853
- 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 · 1249448