Molecule card · MolClass #17634
1987330
1987330: 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
- 17634
- InChIKey
- RHVYLCPOKPDXAQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cn4nc(c1ccccc1)c3CNc2ccccc2c34
- Standard InChI
- InChI=1S/C20H17N3O2/c1-2-25-18(24)13-23-20-15-10-6-7-11-17(15)21-12-16(20)19(22-23)14-8-4-3-5-9-14/h3-12H,2,13H2,1H3
- Stored Murcko scaffold
- n1cc2c(n[nH]c2c3ccccc13)-c4ccccc4
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.
- 22411704#29364
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.937
- 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 · 1987330