Molecule card · MolClass #17082
1448035
1448035: 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
- 17082
- InChIKey
- YLLYEDXFZYPVQE-UHFFFAOYSA-N
- Canonical SMILES
- CCCn2c3ccccc3(nc2(C(O)c1cccc(c1)OC))
- Standard InChI
- InChI=1S/C18H20N2O2/c1-3-11-20-16-10-5-4-9-15(16)19-18(20)17(21)13-7-6-8-14(12-13)22-2/h4-10,12,17,21H,3,11H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1Cc3ccccc3
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.
- 667123#10780
- 857149#27892
- Cn1c(Cc2ccccc2)nc2ccccc12#152430
- CCn1c(nc2ccccc12)C(O)c1ccccc1OC#152438
- CCCn1c(nc2ccccc12)C(O)c1ccc(OC)cc1#153350
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.403
- 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 · 1448035