Molecule card · MolClass #9776

6605027

6605027: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 6605027HSP90 PPI Inhibition · compound_name
MolClass ID: 9776
InChIKey: AAFDICQMTWSBRE-JBMYIVNKSA-N
Canonical SMILES: CC(C)CC(CC(=O)NC(CCCN)CC(=O)NC1CCCCC1(C(=O)NC(CC(C)C)CC(=O)NC(CCC(O)=O)CC(O)=O))NC(=O)C2CCCCC2(N)
Standard InChI: InChI=1S/C40H71N7O9/c1-24(2)18-28(45-39(55)30-11-5-7-13-32(30)42)21-34(48)43-26(10-9-17-41)20-36(50)47-33-14-8-6-12-31(33)40(56)46-29(19-25(3)4)22-35(49)44-27(23-38(53)54)15-16-37(51)52/h24-33H,5-23,41-42H2,1-4H3,(H,43,48)(H,44,49)(H,45,55)(H,46,56)(H,47,50)(H,51,52)(H,53,54)/t26-,27-,28-,29-,30+,31+,32+,33+/m0/s1
Stored Murcko scaffold: [CH](NCC[CH]NC1CCCCC1)CCN[CH]C2CCCCC2

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.

6605050#9766

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 30; CDK 2.12 · 2026-08-19
Topological polar surface area: 272.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 794.035 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.864; 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 · 6605027