Molecule card · MolClass #16128
1579424
1579424: 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
- 16128
- InChIKey
- ODTDABKCLACUAE-UHFFFAOYSA-N
- Canonical SMILES
- Cc4c(C#N)c2nc1ccccc1n2c(c4(Cc3ccccc3))Cl
- Standard InChI
- InChI=1S/C20H14ClN3/c1-13-15(11-14-7-3-2-4-8-14)19(21)24-18-10-6-5-9-17(18)23-20(24)16(13)12-22/h2-10H,11H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2n3cc(ccc13)Cc4ccccc4
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.
- 26662869#29024
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.799 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.299
- 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 · 1579424