Molecule card · MolClass #18124
1968651
1968651: 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
- 18124
- InChIKey
- RBRQTRNGAXVXSR-UHFFFAOYSA-N
- Canonical SMILES
- Cc4c(CC(=O)NNC(=O)c2cc1ccccc1s2)nc(c3ccccc3)s4
- Standard InChI
- InChI=1S/C21H17N3O2S2/c1-13-16(22-21(27-13)14-7-3-2-4-8-14)12-19(25)23-24-20(26)18-11-15-9-5-6-10-17(15)28-18/h2-11H,12H2,1H3,(H,23,25)(H,24,26)
- Stored Murcko scaffold
- n1c(scc1C[CH]NN[CH]c2sc3ccccc3c2)-c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.497
- 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 · 1968651