Molecule card · MolClass #16164
2060358
2060358: 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
- 16164
- InChIKey
- XYPPDQHBNJURHU-RHFXQVJCSA-N
- Canonical SMILES
- CC3CCC1C(C)(CO)C(O)CCC1(C)C23(CCC(CO)(CCO)O2)
- Standard InChI
- InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19+,20-/m1/s1
- Stored Murcko scaffold
- O1CCCC12CCCC3CCCCC32
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.
- 49664938#27260
- CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2#155943
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.498 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.94
- 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.
Auto-fluorescence Prediction
Dataset #13 · 2060358