Molecule card · MolClass #15463
2070089
2070089: 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
- 15463
- InChIKey
- ZCJOCDQNHWDLMB-UHFFFAOYSA-N
- Canonical SMILES
- C1CC(CCN1)CCN2CN=C(NC2)S
- Standard InChI
- InChI=1S/C10H14N4S/c15-10-12-7-14(8-13-10)6-3-9-1-4-11-5-2-9/h1-2,4-5H,3,6-8H2,(H2,12,13,15)
- Stored Murcko scaffold
- n1ccc(cc1)CCN2CN=CNC2
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
- 3
- 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
- 79.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.688
- 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 · 2070089