Molecule card · MolClass #15040
1941740
1941740: 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
- 15040
- InChIKey
- MANVPBRYADWILI-SYZQJQIISA-N
- Canonical SMILES
- Cc1c(nnn1c2nonc2(N))C(=O)NN=Cc3cc(I)sc3SC
- Standard InChI
- InChI=1S/C12H11IN8O2S2/c1-5-8(16-20-21(5)10-9(14)18-23-19-10)11(22)17-15-4-6-3-7(13)25-12(6)24-2/h3-4H,1-2H3,(H2,14,18)(H,17,22)/b15-4+
- Stored Murcko scaffold
- n1nn(cc1[CH]NN=Cc2cscc2)-c3nonc3
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
- 190.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 490.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.353
- 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 · 1941740