Molecule card · MolClass #18483
1947384
1947384: 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
- 18483
- InChIKey
- HABAJQWATPQJFG-SGRTWXLRSA-N
- Canonical SMILES
- CCOC(=O)C2=C(C)NC(=CC(C#N)=C(N)N1CCOCC1)C2(=O)
- Standard InChI
- InChI=1S/C16H20N4O4/c1-3-24-16(22)13-10(2)19-12(14(13)21)8-11(9-17)15(18)20-4-6-23-7-5-20/h8,19H,3-7,18H2,1-2H3/b12-8-,15-11+
- Stored Murcko scaffold
- O1CCN(C=CC=C2[CH]C=CN2)CC1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.646
- 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 · 1947384