Molecule card · MolClass #14718
2068190
2068190: 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
- 14718
- InChIKey
- OTTUMDQMISCAHT-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c(c1ccccc1)c2c4nnnn4(cnc2s3)
- Standard InChI
- InChI=1S/C13H9N5S/c1-8-10(9-5-3-2-4-6-9)11-12-15-16-17-18(12)7-14-13(11)19-8/h2-7H,1H3
- Stored Murcko scaffold
- n1nc2c3c(ncn2n1)scc3-c4ccccc4
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.
- 4260107#37567
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
- 84.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.758
- 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 · 2068190