Molecule card · MolClass #17343
1267312
1267312: 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
- 17343
- InChIKey
- IHHKROVKPZKJGR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c5nnc(Nc2ccc(cc2)S(=O)(=O)Nc3nccs3)c4ccccc45
- Standard InChI
- InChI=1S/C24H19N5O2S2/c1-16-6-8-17(9-7-16)22-20-4-2-3-5-21(20)23(28-27-22)26-18-10-12-19(13-11-18)33(30,31)29-24-25-14-15-32-24/h2-15H,1H3,(H,25,29)(H,26,28)
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c3ccccc3c1Nc4ccc(SNc5nccs5)cc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 473.573 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.58
- 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 · 1267312