Molecule card · MolClass #15363
1987303
1987303: 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
- 15363
- InChIKey
- BRYAFURNSRMJSM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2ncnc1c3ccccc3(oc12))NCCc4ccccc4
- Standard InChI
- InChI=1S/C20H17N3O2S/c24-17(21-11-10-14-6-2-1-3-7-14)12-26-20-19-18(22-13-23-20)15-8-4-5-9-16(15)25-19/h1-9,13H,10-12H2,(H,21,24)
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)c1SC[CH]NCCc4ccccc4
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
- 93.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.646
- 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 · 1987303