Molecule card · MolClass #2784
113058-38-1
113058-38-1: 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
- 2784
- InChIKey
- ITSAMNNCNDYIJR-UHFFFAOYSA-N
- Canonical SMILES
- Oc2ccc3c1ccccc1c4cc5ccccc5(cc4(c3(c2)))
- Standard InChI
- InChI=1S/C22H14O/c23-16-9-10-19-17-7-3-4-8-18(17)20-11-14-5-1-2-6-15(14)12-21(20)22(19)13-16/h1-13,23H
- Stored Murcko scaffold
- c1ccc2cc3c4ccccc4c5ccccc5c3cc2c1
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.
- 39147-43-8#3417
- 39081-15-7#4077
- 113058-39-2#4217
- 88488-97-5#6385
- 215-58-7#6549
- 115165-01-0#6666
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.68
- 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 · 113058-38-1
Ames Categorization
Dataset #6 · 113058-38-1