Molecule card · MolClass #15467
1936951
1936951: 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
- 15467
- InChIKey
- AKHIEAVJDMFXPW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1csc(n1)NC(=O)C2CNCCN2
- Standard InChI
- InChI=1S/C9H8N4OS/c1-6-5-15-9(12-6)13-8(14)7-4-10-2-3-11-7/h2-5H,1H3,(H,12,13,14)
- Stored Murcko scaffold
- n1ccnc(c1)[CH]Nc2nccs2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.907
- 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 · 1936951