Molecule card · MolClass #15058
1310409
1310409: 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
- 15058
- InChIKey
- PYJIJURLQOREJT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccc(cc1)Cl)c3cnc2CCCn23
- Standard InChI
- InChI=1S/C13H11ClN2O/c14-10-5-3-9(4-6-10)13(17)11-8-15-12-2-1-7-16(11)12/h3-6,8H,1-2,7H2
- Stored Murcko scaffold
- n1cc([CH]c2ccccc2)n3c1CCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.693 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.114
- 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 · 1310409