Molecule card · MolClass #11412
1952007
1952007: 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
- 11412
- InChIKey
- MXOXFTDGMZETMM-UHFFFAOYSA-N
- Canonical SMILES
- O=C4C2C=C(C(CC2(c1ccccc1))C34(CO3))Br
- Standard InChI
- InChI=1S/C15H13BrO2/c16-13-7-11-10(9-4-2-1-3-5-9)6-12(13)15(8-18-15)14(11)17/h1-5,7,10-12H,6,8H2
- Stored Murcko scaffold
- O1CC12[CH]C3C=CC2CC3c4ccccc4
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.
- 1951982#11400
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.167 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.328
- 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 · 1952007