Molecule card · MolClass #8473
97467-07-7
97467-07-7: 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
- 8473
- InChIKey
- XQWOWMFNCZGEIT-UHFFFAOYSA-N
- Canonical SMILES
- C[N+]=1CCC(=CC=1)c2ccccc2
- Standard InChI
- InChI=1S/C12H14N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)C2=CC=[NH+]CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 3.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 172.247 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.119
- 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.
Ames Categorization
Dataset #6 · 97467-07-7