Molecule card · MolClass #3158
13164-04-0
13164-04-0: 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
- 3158
- InChIKey
- JCDLLLXYAICSQV-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(C)(C)C1=Cc2cc3CC(Oc3(cc2(OC1(=O))))C(C)(C)O
- Standard InChI
- InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3
- Stored Murcko scaffold
- O1[CH]C=Cc2cc3c(OCC3)cc12
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.
- MARMESIN#2331
- 14882-94-1#3810
- 13849-08-6#4941
- 13849-08-6#8975
- 47196105#29884
- 17507844#39644
- CC(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1#155973
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.123
- 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 · 13164-04-0