Molecule card · MolClass #14980
1988062
1988062: 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
- 14980
- InChIKey
- AYZXOYLRJHJYFD-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nnc3ccc(NCCc1ccc(cc1)S(N)(=O)=O)nn23
- Standard InChI
- InChI=1S/C14H16N6O2S/c1-10-17-18-14-7-6-13(19-20(10)14)16-9-8-11-2-4-12(5-3-11)23(15,21)22/h2-7H,8-9H2,1H3,(H,16,19)(H2,15,21,22)
- Stored Murcko scaffold
- n1nc2ccc(nn2c1)NCCc3ccccc3
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.
- 7966786#38920
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.051
- 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 · 1988062