Molecule card · MolClass #11570
1951978
1951978: 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
- 11570
- InChIKey
- FTHQVPMQFZIPJT-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOC1CC3C(=CC1(CO)C(=O)C23(CO2))Br
- Standard InChI
- InChI=1S/C14H19BrO4/c1-2-3-4-18-11-5-9-10(15)6-13(11,7-16)12(17)14(9)8-19-14/h6,9,11,16H,2-5,7-8H2,1H3
- Stored Murcko scaffold
- O1CC12[CH]C3C=CC2CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.05
- 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.
Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1951978