Molecule card · MolClass #17129
1689389
1689389: 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
- 17129
- InChIKey
- BJCDBUXVOFDNQS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Oc2ccc3oc1CCCCc1c3(c2))c4ccco4
- Standard InChI
- InChI=1S/C17H14O4/c18-17(16-6-3-9-19-16)20-11-7-8-15-13(10-11)12-4-1-2-5-14(12)21-15/h3,6-10H,1-2,4-5H2
- Stored Murcko scaffold
- o1cccc1[CH]Oc2ccc3oc4c(c3c2)CCCC4
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
- 52.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.71
- 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 · 1689389