Molecule card · MolClass #10509

2891597

2891597: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 2891597HSP90 PPI Inhibition · compound_name
MolClass ID: 10509
InChIKey: FSZHIOMSPVQYSJ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(C)Oc1cc2c(cc1Br)oc(C)c2(C(=O)OCC)
Standard InChI: InChI=1S/C17H19BrO6/c1-5-21-16(19)10(4)24-14-7-11-13(8-12(14)18)23-9(3)15(11)17(20)22-6-2/h7-8,10H,5-6H2,1-4H3
Stored Murcko scaffold: o1ccc2ccccc12

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.

271-89-6#3944
NOCAS_M385#6775
109143-19-3#8143
109143-17-1#8555
109143-16-0#8636
109143-18-2#9072
109143-20-6#9073
1583840#10497
1952270#11540
1918649#13224
1437437#13234
1985938#17260
1952382#17354
2070280#17597
K786-0015#24997
7975647#29865
24795319#30540
14746248#32308
853015#33125
4258118#33592

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.233 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.943; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 2891597