Molecule card · MolClass #7445
17886-25-8
17886-25-8: 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
- 7445
- InChIKey
- DQQRMBAVSCPSJH-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CN2CCN=N2
- Standard InChI
- InChI=1S/C9H11N3/c1-2-4-9(5-3-1)8-12-7-6-10-11-12/h1-5H,6-8H2
- Stored Murcko scaffold
- N1=NCCN1Cc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 161.204 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.167
- 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 · 17886-25-8