Molecule card · MolClass #24570
8012-9793
8012-9793: 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
- Imported compound names
- 8012-9793Compound aggregation · compound_name
- MolClass ID
- 24570
- InChIKey
- KMCGMTBXYFUKDM-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C=2C(=O)C=C(C)OC=2(NN1CCOCC1)
- Standard InChI
- InChI=1S/C12H16N2O4/c1-8-7-10(16)11(9(2)15)12(18-8)13-14-3-5-17-6-4-14/h7,13H,3-6H2,1-2H3
- Stored Murcko scaffold
- O1C=C[CH]C=C1NN2CCOCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.408
- 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.
Compound aggregation
Dataset #16 · 8012-9793