Molecule card · MolClass #13321
1919277
1919277: 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
- 13321
- InChIKey
- CLSZTSUICCGIJH-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(CC(=O)C(=NNc1ccc2OCOc2(c1))C(=O)C3)
- Standard InChI
- InChI=1S/C15H16N2O4/c1-15(2)6-10(18)14(11(19)7-15)17-16-9-3-4-12-13(5-9)21-8-20-12/h3-5,16H,6-8H2,1-2H3
- Stored Murcko scaffold
- N(Nc1ccc2OCOc2c1)=C3[CH]CCC[CH]3
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
- 4
- 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
- 76.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.752
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1919277