Molecule card · MolClass #9761
6605029
6605029: 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
- 6605029HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9761
- InChIKey
- XHQCNFWOJDMIMV-UNFHNMBFSA-N
- Canonical SMILES
- NCCCC(CC(=O)NC2CCNCC2(C(=O)NC(CC(=O)NC(CCC(O)=O)CC(O)=O)Cc1ccccc1))NC(=O)CC(CO)NC(=O)C3CNCCC3(N)
- Standard InChI
- InChI=1S/C38H61N9O10/c39-12-4-7-24(43-33(50)18-27(22-48)46-37(56)28-20-41-13-10-30(28)40)16-34(51)47-31-11-14-42-21-29(31)38(57)45-26(15-23-5-2-1-3-6-23)17-32(49)44-25(19-36(54)55)8-9-35(52)53/h1-3,5-6,24-31,41-42,48H,4,7-22,39-40H2,(H,43,50)(H,44,49)(H,45,57)(H,46,56)(H,47,51)(H,52,53)(H,54,55)/t24-,25-,26-,27+,28+,29+,30+,31+/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)CCN[CH]C2CNCCC2N[CH]CCN[CH]CCN[CH]C3CNCCC3
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
- 19
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 12
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 29
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 316.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 803.947 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.177
- 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 · 6605029