Molecule card · MolClass #18246
1970811
1970811: 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
- 18246
- InChIKey
- RHKQJQFNACORCP-GDNBJRDFSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)NN3C(=O)C(=Cc2ccc(cc2)N(C)C)SC3=S
- Standard InChI
- InChI=1S/C18H19N5OS2/c1-11-9-12(2)20-17(19-11)21-23-16(24)15(26-18(23)25)10-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,19,20,21)/b15-10-
- Stored Murcko scaffold
- n1cccnc1NN2[CH]SC(=Cc3ccccc3)[CH]2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.591
- 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 · 1970811