Molecule card · MolClass #18410
1681748
1681748: 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
- 18410
- InChIKey
- HFNAHBYHYHMBJK-UHFFFAOYSA-N
- Canonical SMILES
- CC2NNC(NC1CCCCC1)N(C)C2(=O)
- Standard InChI
- InChI=1S/C11H18N4O/c1-8-10(16)15(2)11(14-13-8)12-9-6-4-3-5-7-9/h9H,3-7H2,1-2H3,(H,12,14)
- Stored Murcko scaffold
- N=1N=C(N[CH]C1)NC2CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.555
- 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 · 1681748