Molecule card · MolClass #16949
3118274
3118274: 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
- 16949
- InChIKey
- HCLMAFNRQPENFV-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)NC(NC(=N)Nc2nc(C)c3ccccc3(n2))=S
- Standard InChI
- InChI=1S/C18H18N6OS/c1-11-14-8-3-4-9-15(14)22-17(20-11)23-16(19)24-18(26)21-12-6-5-7-13(10-12)25-2/h3-10H,1-2H3,(H4,19,20,21,22,23,24,26)
- Stored Murcko scaffold
- n1cc2ccccc2nc1N[CH]N[CH]Nc3ccccc3
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.
- 22416723#49844
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.188
- 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 · 3118274