Molecule card · MolClass #15563
1909466
1909466: 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
- 15563
- InChIKey
- OHOJQUBWTOOABZ-FSJBWODESA-N
- Canonical SMILES
- COC1CCNC(C1(C#N))n3cccc3(C=NOCc2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C19H15ClN4O2/c1-25-18-8-9-22-19(17(18)11-21)24-10-2-3-16(24)12-23-26-13-14-4-6-15(20)7-5-14/h2-10,12H,13H2,1H3/b23-12+
- Stored Murcko scaffold
- N(OCc1ccccc1)=Cc2cccn2-c3ncccc3
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.
- 14730011#31021
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.802 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.761
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1909466