Molecule card · MolClass #18186
1986982
1986982: 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
- 18186
- InChIKey
- OLXTZJVAYJAERL-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cccc(c1)NC(=O)c2cc(on2)C3CC3
- Standard InChI
- InChI=1S/C13H12N2O3/c16-10-3-1-2-9(6-10)14-13(17)11-7-12(18-15-11)8-4-5-8/h1-3,6-8,16H,4-5H2,(H,14,17)
- Stored Murcko scaffold
- n1oc(cc1[CH]Nc2ccccc2)C3CC3
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.
- 7966701#43338
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.792
- 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 · 1986982