Molecule card · MolClass #18171
1936162
1936162: 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
- 18171
- InChIKey
- UNORHOFHDBZNTP-XBXARRHUSA-N
- Canonical SMILES
- O=C2NC(NC2(=Cc1cc(ccc1Cl)[N+](=O)[O-]))=S
- Standard InChI
- InChI=1S/C10H6ClN3O3S/c11-7-2-1-6(14(16)17)3-5(7)4-8-9(15)13-10(18)12-8/h1-4H,(H2,12,13,15,18)/b8-4+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]N[CH]N2
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.
- 1943731#17907
- 17408582#39056
- 17401935#40866
- 24787083#42631
- Clc1cccc(C=C2NC(=S)NC2=O)c1Cl#153547
- COc1cc(ccc1O)C=C1NC(=O)NC1=O#154362
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.692 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.777
- 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 · 1936162