Molecule card · MolClass #15756
2112223
2112223: 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
- 15756
- InChIKey
- HSRAFAOEQXTADE-UHFFFAOYSA-N
- Canonical SMILES
- O=C1Oc5ccccc5(CC1c3cn4c2ccccc2sc4(n3))
- Standard InChI
- InChI=1S/C18H10N2O2S/c21-17-12(9-11-5-1-3-7-15(11)22-17)13-10-20-14-6-2-4-8-16(14)23-18(20)19-13/h1-10H
- Stored Murcko scaffold
- n1c2sc3ccccc3n2cc1C=4[CH]Oc5ccccc5C4
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.
- 2300-3228#24640
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.802
- 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 · 2112223