Molecule card · MolClass #16621
1925862
1925862: 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
- 16621
- InChIKey
- BQHQXVWITSLFQK-UFFVCSGVSA-N
- Canonical SMILES
- CCOC(=O)c1ccc(cc1)n3c(C)cc(C=Nn2cnnc2)c3(C)
- Standard InChI
- InChI=1S/C18H19N5O2/c1-4-25-18(24)15-5-7-17(8-6-15)23-13(2)9-16(14(23)3)10-21-22-11-19-20-12-22/h5-12H,4H2,1-3H3/b21-10+
- Stored Murcko scaffold
- n1ncn(N=Cc2ccn(c2)-c3ccccc3)c1
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.
- 7972002#28765
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 74.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.723
- 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 · 1925862