Molecule card · MolClass #3647
122365-34-8
122365-34-8: 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
- 3647
- InChIKey
- JXSMDTQDKIEIHN-UHFFFAOYSA-N
- Canonical SMILES
- Nc4ncnc1c4(ncn1C(c2ccccc2)c3ccccc3)
- Standard InChI
- InChI=1S/C18H15N5/c19-17-15-18(21-11-20-17)23(12-22-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,16H,(H2,19,20,21)
- Stored Murcko scaffold
- n1cnc2c(ncn2C(c3ccccc3)c4ccccc4)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.252
- 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.
Toxicity Benchmark
Dataset #5 · 122365-34-8