Molecule card · MolClass #16097
3030277
3030277: 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
- 16097
- InChIKey
- LTDHBZZBZXNWHA-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)CC(c1ccccc12)SCC(=O)NC3CCCNC3
- Standard InChI
- InChI=1S/C17H15N3O2S/c1-20-14-7-3-2-6-13(14)15(9-17(20)22)23-11-16(21)19-12-5-4-8-18-10-12/h2-10H,11H2,1H3,(H,19,21)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]CSC2=C[CH]Nc3ccccc23
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
- 84.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.13
- 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 · 3030277