Molecule card · MolClass #16978
1328347
1328347: 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
- 16978
- InChIKey
- RVAYZAPVACXQLU-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c1ccccc1c4onc3c(cc(c2c34)Sc5ccccc5)Cl
- Standard InChI
- InChI=1S/C20H10ClNO2S/c21-14-10-15(25-11-6-2-1-3-7-11)16-17-18(14)22-24-20(17)13-9-5-4-8-12(13)19(16)23/h1-10H
- Stored Murcko scaffold
- n1oc2c3ccccc3cc4c(Sc5ccccc5)ccc1c24
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.819 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.777
- 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 · 1328347