Molecule card · MolClass #6554
110336-19-1
110336-19-1: 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
- 6554
- InChIKey
- DKQIMWUXEKDTBR-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CCc4ccc2ccc1ccccc1c2c34
- Standard InChI
- InChI=1S/C17H12O/c18-15-10-9-13-8-7-12-6-5-11-3-1-2-4-14(11)16(12)17(13)15/h1-8H,9-10H2
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3ccc4c([CH]CC4)c32
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.107
- 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 · 110336-19-1