Molecule card · MolClass #11277
1913258
1913258: 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
- 11277
- InChIKey
- WMQLRTQCDXAEPQ-WEVVVXLNSA-N
- Canonical SMILES
- OC(=O)CN2C(=O)C(=Cc1ccc(cc1)[N+](=O)[O-])SC2=S
- Standard InChI
- InChI=1S/C12H8N2O5S2/c15-10(16)6-13-11(17)9(21-12(13)20)5-7-1-3-8(4-2-7)14(18)19/h1-5H,6H2,(H,15,16)/b9-5+
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=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.
- 1913256#11275
- 1913474#12568
- 1922374#13611
- 1922484#13626
- 1922569#13643
- 1941678#18073
- 17517386#43199
- 17517384#47349
- 24786082#49735
- CCCC(N1C(=S)SC(=Cc2ccc(Cl)cc2Cl)C1=O)C(O)=O#152352
- [O-][N+](=O)c1cc(Br)c(O)c(C=C2SC(=S)N(CC)C2=O)c1#153313
- CCOc1cc(ccc1O)C=C1SC(=S)N(CCCC(O)=O)C1=O#153327
- COc1ccc(OC)c(c1)C=C1SC(=S)N(CC(O)=O)C1=O#153340
- CC(C)C(N1C(=S)SC(=Cc2c(Cl)cccc2Cl)C1=O)C(O)=O#153472
- CCN1C(=S)SC(=Cc2cc(OC)c(O)c(OC)c2)C1=O#153512
- CCOc1cc(Br)c(Br)c(C=C2SC(=S)N(CC=C)C2=O)c1O#153546
- CCN(CC)c1ccc(C=C2SC(=S)N(C)C2=O)c(O)c1#153564
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 158.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.164
- 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.
Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913258