Molecule card · MolClass #17382
1984799
1984799: 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
- 17382
- InChIKey
- YIEZAYOQZAMHQR-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)Nc2ncc(CN1CCCC1)s2
- Standard InChI
- InChI=1S/C10H15N3O2S/c1-15-10(14)12-9-11-6-8(16-9)7-13-4-2-3-5-13/h6H,2-5,7H2,1H3,(H,11,12,14)
- Stored Murcko scaffold
- n1csc(c1)CN2CCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.311
- 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 · 1984799