Molecule card · MolClass #13108
1918047
1918047: 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
- 13108
- InChIKey
- NXMNNKTUEQSXOD-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(=O)C2=CNC1C=CC=CC12
- Standard InChI
- InChI=1S/C12H13NO3/c1-2-16-12(15)11(14)9-7-13-10-6-4-3-5-8(9)10/h3-8,10,13H,2H2,1H3
- Stored Murcko scaffold
- C=1C=CC2NC=CC2C1
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.271
- 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 · 1918047