Molecule card · MolClass #6463
61695-74-7
61695-74-7: 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
- 6463
- InChIKey
- SWMBSMJCJWZRNR-UHFFFAOYSA-N
- Canonical SMILES
- c2cc3ccc4ccc(C1CO1)c5ccc(c2)c3c45
- Standard InChI
- InChI=1S/C18H12O/c1-2-11-4-5-13-6-8-14(16-10-19-16)15-9-7-12(3-1)17(11)18(13)15/h1-9,16H,10H2
- Stored Murcko scaffold
- O1CC1c2ccc3ccc4cccc5ccc2c3c45
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.747
- 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 · 61695-74-7