Molecule card · MolClass #17736
1277054
1277054: 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
- 17736
- InChIKey
- JRXBOOMXNLMZSK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc1ccccc1)Nc3nnc(Cc2ccccc2)s3
- Standard InChI
- InChI=1S/C17H15N3O2S/c21-15(12-22-14-9-5-2-6-10-14)18-17-20-19-16(23-17)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,20,21)
- Stored Murcko scaffold
- n1nc(sc1N[CH]COc2ccccc2)Cc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.035
- 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 · 1277054