Molecule card · MolClass #16657
3123785
3123785: 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
- 16657
- InChIKey
- FLLOJJWBQBXCMP-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)NC(=O)Nc3nnc(N2CCCC2)s3
- Standard InChI
- InChI=1S/C15H19N5OS/c1-2-11-5-7-12(8-6-11)16-13(21)17-14-18-19-15(22-14)20-9-3-4-10-20/h5-8H,2-4,9-10H2,1H3,(H2,16,17,18,21)
- Stored Murcko scaffold
- n1nc(sc1N[CH]Nc2ccccc2)N3CCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.62
- 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 · 3123785