Molecule card · MolClass #15649
1507388
1507388: 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
- 15649
- InChIKey
- ALJFIUCZUHWZJB-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(N2CCn3cccc3(C2(C1CCCNC1)))=S
- Standard InChI
- InChI=1S/C15H18N4S/c1-2-17-15(20)19-10-9-18-8-4-6-13(18)14(19)12-5-3-7-16-11-12/h3-8,11,14H,2,9-10H2,1H3,(H,17,20)
- Stored Murcko scaffold
- n1cccc(c1)C2[N]CCn3cccc32
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.048
- 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 · 1507388