Molecule card · MolClass #14882
1984114
1984114: 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
- 14882
- InChIKey
- YMDWRSGBOHZOIE-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc3c(c1)c2nc(C)sc2n3(C)
- Standard InChI
- InChI=1S/C13H14N2S/c1-4-9-5-6-11-10(7-9)12-13(15(11)3)16-8(2)14-12/h5-7H,4H2,1-3H3
- Stored Murcko scaffold
- n1csc2[nH]c3ccccc3c12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.24
- 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 · 1984114