Molecule card · MolClass #16081
2066071
2066071: 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
- 16081
- InChIKey
- SRBVZWYTRZVHOO-UHFFFAOYSA-N
- Canonical SMILES
- ON=C1CC(Oc2ccccc12)c3ccc4OCCOc4(c3)
- Standard InChI
- InChI=1S/C17H13NO4/c19-18-13-10-16(22-14-4-2-1-3-12(13)14)11-5-6-15-17(9-11)21-8-7-20-15/h1-6,9-10,19H,7-8H2
- Stored Murcko scaffold
- O1c2ccccc2[CH]C=C1c3ccc4OCCOc4c3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.993
- 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 · 2066071