Molecule card · MolClass #17424
3000958
3000958: 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
- 17424
- InChIKey
- ALJQLQCDVFMDBA-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1ccc(cc1)C2CCCC(=O)O2
- Standard InChI
- InChI=1S/C12H7NO2/c13-8-9-4-6-10(7-5-9)11-2-1-3-12(14)15-11/h1-7H
- Stored Murcko scaffold
- O1[CH]C=CC=C1c2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 197.19 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.686
- 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 · 3000958