Molecule card · MolClass #10102
3235935
3235935: 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
- 3235935HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10102
- InChIKey
- IAICLGQBMSDLQQ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C4C(C)CC=3NC(C)=C(C(=O)OC1CCCCC1)C(c2ccc(cc2)N(C)C)C=3C4(=O)
- Standard InChI
- InChI=1S/C28H36N2O5/c1-16-15-21-25(26(31)22(16)27(32)34-5)24(18-11-13-19(14-12-18)30(3)4)23(17(2)29-21)28(33)35-20-9-7-6-8-10-20/h11-14,16,20,22,24,29H,6-10,15H2,1-5H3
- Stored Murcko scaffold
- O([CH]C1=CNC2=C([CH]CCC2)C1c3ccccc3)C4CCCCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 480.597 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.761
- 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.
HSP90 PPI Inhibition
Dataset #9 · 3235935