Molecule card · MolClass #6814
25125-72-8
25125-72-8: 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
- 6814
- InChIKey
- OIVRMEOAUMQHAQ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C3NC3(c2ccccc2)
- Standard InChI
- InChI=1S/C14H13N/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-15H
- Stored Murcko scaffold
- c1ccc(cc1)C2NC2c3ccccc3
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.
- 1605-06-7#8979
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 195.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.24
- 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 · 25125-72-8