Molecule card · MolClass #7881
553-26-4
553-26-4: 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
- 7881
- InChIKey
- MWVTWFVJZLCBMC-UHFFFAOYSA-N
- Canonical SMILES
- c1cc(ccn1)c2ccncc2
- Standard InChI
- InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H
- Stored Murcko scaffold
- n1ccc(cc1)-c2ccncc2
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
- 2
- 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
- 25.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 156.184 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.458
- 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 · 553-26-4