Molecule card · MolClass #18466
1676899
1676899: 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
- 18466
- InChIKey
- DFJGLRLNQAOGLW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1CCCNC1)NC2CCCCN2
- Standard InChI
- InChI=1S/C11H10N4O/c16-11(14-9-4-3-6-12-8-9)15-10-5-1-2-7-13-10/h1-8H,(H2,13,14,15,16)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]Nc2ncccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.224 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.706
- 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 · 1676899