Molecule card · MolClass #16400
2070018
2070018: 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
- 16400
- InChIKey
- OEQUYPSTGFYREQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2onc(c1ccccc1)c2C(=O)N3CCCN=C3SC
- Standard InChI
- InChI=1S/C16H17N3O2S/c1-11-13(14(18-21-11)12-7-4-3-5-8-12)15(20)19-10-6-9-17-16(19)22-2/h3-5,7-8H,6,9-10H2,1-2H3
- Stored Murcko scaffold
- n1occ([CH]N2C=NCCC2)c1-c3ccccc3
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
- 3
- 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
- 84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.375
- 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 · 2070018