Molecule card · MolClass #17091
3041880
3041880: 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
- 17091
- InChIKey
- JPZQOOGPDYPVPJ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c4nnc(CN2CCc3ccccc3(C2))o4
- Standard InChI
- InChI=1S/C18H17N3O/c1-2-7-15(8-3-1)18-20-19-17(22-18)13-21-11-10-14-6-4-5-9-16(14)12-21/h1-9H,10-13H2
- Stored Murcko scaffold
- n1nc(oc1-c2ccccc2)CN3Cc4ccccc4CC3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.933
- 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 · 3041880