Molecule card · MolClass #3994
65199-11-3
65199-11-3: 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
- 3994
- InChIKey
- CRYMJHJFLJAFNU-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=Cc2c3ccc5cccc4ccc(cc2(C1(=O)))c3c45
- Standard InChI
- InChI=1S/C20H10O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10H
- Stored Murcko scaffold
- c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45
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.
- 13345-23-8#2715
- 4514-19-6#2887
- 68041-18-9#2920
- 16757-81-6#3043
- 29852-26-4#3046
- 64810-99-7#3165
- 13345-21-6#3187
- 63785-41-1#3288
- 49852-85-9#3687
- 94500-44-4#3699
- 42286-46-4#3739
- 31647-36-6#3829
- 94500-53-5#3866
- 63041-77-0#4061
- 64811-02-5#4147
- 13345-26-1#4169
- 2381-39-7#4308
- 16757-83-8#4339
- 86803-19-2#4388
- 94500-54-6#4416
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 34.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.564
- 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 · 65199-11-3