Molecule card · MolClass #17244
1134862
1134862: 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
- 17244
- InChIKey
- DUDFYHSDBANYJX-UHFFFAOYSA-N
- Canonical SMILES
- Cn1ccnc1SCC(=O)N3CCc2ccccc23
- Standard InChI
- InChI=1S/C14H15N3OS/c1-16-9-7-15-14(16)19-10-13(18)17-8-6-11-4-2-3-5-12(11)17/h2-5,7,9H,6,8,10H2,1H3
- Stored Murcko scaffold
- n1cc[nH]c1SC[CH]N2c3ccccc3CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.601
- 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 · 1134862