Molecule card · MolClass #17991
3042719
3042719: 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
- 17991
- InChIKey
- YFTKJBNCJJPKBK-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc2nc1ccccc1n2(C))C(=O)c3cccs3
- Standard InChI
- InChI=1S/C15H15N3OS/c1-17(15(19)13-8-5-9-20-13)10-14-16-11-6-3-4-7-12(11)18(14)2/h3-9H,10H2,1-2H3
- Stored Murcko scaffold
- [N]([CH]c1sccc1)Cc2nc3ccccc3[nH]2
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
- 66.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.789
- 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 · 3042719