Molecule card · MolClass #18013
3120170
3120170: 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
- 18013
- InChIKey
- UEORRJHSGMOQOJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Oc2cccc1CCCNc12)c4cn(nc4(c3ccccc3))c5ccccc5
- Standard InChI
- InChI=1S/C25H17N3O2/c29-25(30-22-15-7-11-19-12-8-16-26-24(19)22)21-17-28(20-13-5-2-6-14-20)27-23(21)18-9-3-1-4-10-18/h1-17H
- Stored Murcko scaffold
- n1cccc2cccc(O[CH]c3cn(nc3-c4ccccc4)-c5ccccc5)c12
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.137
- 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 · 3120170