Molecule card · MolClass #17061
1926347
1926347: 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
- 17061
- InChIKey
- FBDQKRAWGRTSAE-PGACXJNKSA-N
- Canonical SMILES
- OC(=O)CN2C(=O)C(=CC=Cc1ccccc1[N+](=O)[O-])SC2=S
- Standard InChI
- InChI=1S/C14H10N2O5S2/c17-12(18)8-15-13(19)11(23-14(15)22)7-3-5-9-4-1-2-6-10(9)16(20)21/h1-7H,8H2,(H,17,18)/b5-3+,11-7-
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=CC=Cc2ccccc2
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.
- 1916902#12934
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 158.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.892
- 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 · 1926347