Molecule card · MolClass #5226
96918-24-0
96918-24-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 5226
- InChIKey
- ZBQZFRCGVXEYCL-UHFFFAOYSA-N
- Canonical SMILES
- c2cc3ccc4cc1occc1c5ccc(c2)c3c45
- Standard InChI
- InChI=1S/C18H10O/c1-2-11-4-5-13-10-16-14(8-9-19-16)15-7-6-12(3-1)17(11)18(13)15/h1-10H
- Stored Murcko scaffold
- o1ccc2c1cc3ccc4cccc5ccc2c3c45
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.
- 96918-27-3#8745
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 13.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.189
- 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.
Toxicity Benchmark
Dataset #5 · 96918-24-0
Ames Categorization
Dataset #6 · 96918-24-0