Molecule card · MolClass #23758
ZINC04521123
ZINC04521123: 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
- Imported compound names
- ZINC04521123Metabolite Likeness · compound_name
- MolClass ID
- 23758
- InChIKey
- QACFMMKCICZHIY-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1c(O)cc(cc1C(C)(C)C)C(C)(C)C)c2c(O)cc(cc2C(C)(C)C)C(C)(C)C
- Standard InChI
- InChI=1S/C30H46O2/c1-18(25-21(29(8,9)10)14-19(16-23(25)31)27(2,3)4)26-22(30(11,12)13)15-20(17-24(26)32)28(5,6)7/h14-18,31-32H,1-13H3
- Stored Murcko scaffold
- c1ccc(cc1)Cc2ccccc2
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.
- LOPAC 00111#330
- LOPAC 00763#358
- LOPAC 00929#437
- LOPAC 01111#811
- LOPAC 00609#833
- Adiphenine hydrochloride#1408
- Isopropamide iodide#1810
- HEXACHLOROPHENE#2064
- DICHLOROPHENE#2254
- 3,4-DIMETHOXYDALBERGIONE#2313
- 2467-03-0#2435
- 25058-17-7#2438
- 94887-71-5#2459
- 120-32-1#2809
- 50-29-3#2849
- 147974-61-6#3016
- 173450-39-0#3194
- 27776-01-8#3219
- 6926-47-2#3260
- 101-77-9#3306
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.686 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 10.658
- 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.
Metabolite Likeness
Dataset #15 · ZINC04521123