Molecule card · MolClass #15228
1775084
1775084: 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
- 15228
- InChIKey
- Not recorded
- Canonical SMILES
- CN1CCN(CC1)c3nc2C(=O)NC(N)Nc2n3C4OC(CO)C(O)C4(O)
- Standard InChI
- null
- Stored Murcko scaffold
- n1cnc2c(nc(n2C3OCCC3)N4CCNCC4)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.927
- 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 · 1775084