Molecule card · MolClass #17388
1560493
1560493: 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
- 17388
- InChIKey
- ZQXJNFPIUMCAAO-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nnc(CCC(=O)c1ccccc1)s2
- Standard InChI
- InChI=1S/C11H11N3OS/c12-11-14-13-10(16-11)7-6-9(15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,14)
- Stored Murcko scaffold
- n1nc(sc1)CC[CH]c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.315
- 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 · 1560493