Molecule card · MolClass #15912
1704673
1704673: 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
- 15912
- InChIKey
- DNIMSDHVMRWPRK-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC2NC(N)C(CC2(CO1))C(=O)O)
- Standard InChI
- InChI=1S/C11H14N2O3/c1-11(2)4-8-6(5-16-11)3-7(10(14)15)9(12)13-8/h3H,4-5H2,1-2H3,(H2,12,13)(H,14,15)
- Stored Murcko scaffold
- n1cccc2c1CCOC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.456
- 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 · 1704673