Molecule card · MolClass #16531
1257088
1257088: 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
- 16531
- InChIKey
- DNRQRIUQDVKUPF-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nc1cc(ccc1n3(Cc2ccccc2))NCc4ccccc4(O)
- Standard InChI
- InChI=1S/C22H21N3O/c1-16-24-20-13-19(23-14-18-9-5-6-10-22(18)26)11-12-21(20)25(16)15-17-7-3-2-4-8-17/h2-13,23,26H,14-15H2,1H3
- Stored Murcko scaffold
- n1cn(c2ccc(cc12)NCc3ccccc3)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.
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.949
- 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 · 1257088