Molecule card · MolClass #17558
1908757
1908757: 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
- 17558
- InChIKey
- ZYGRJGAUBVSKCM-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2cc(C(=O)OCC)c3nnc(C1CCNCC1)n3(c2(N))
- Standard InChI
- InChI=1S/C17H17N5O4/c1-3-25-16(23)11-9-12(17(24)26-4-2)15-21-20-14(22(15)13(11)18)10-5-7-19-8-6-10/h5-9H,3-4,18H2,1-2H3
- Stored Murcko scaffold
- n1ccc(cc1)-c2nnc3ccccn32
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.044
- 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 · 1908757