Molecule card · MolClass #17088
1391033
1391033: 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
- 17088
- InChIKey
- VUIKXOMLUBSZMJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc4CC(C)C(Nc1ccc2OCOc2(c1))Nc4(c3)
- Standard InChI
- InChI=1S/C18H16N2O2/c1-11-3-4-13-8-12(2)18(20-15(13)7-11)19-14-5-6-16-17(9-14)22-10-21-16/h3-9H,10H2,1-2H3,(H,19,20)
- Stored Murcko scaffold
- n1c(ccc2ccccc12)Nc3ccc4OCOc4c3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.951
- 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 · 1391033