Molecule card · MolClass #9802

16129644

16129644: 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: 16129644HSP90 PPI Inhibition · compound_name
MolClass ID: 9802
InChIKey: UGSQFDNHGAUKMD-UHFFFAOYSA-N
Canonical SMILES: O=C1c%15ccccc%15(C(=O)c2c(cccc12)Nc7cc%10c%14ccccc%14(C(=O)c9ccc8c%11ccc%12C(=O)c3ccccc3c%13cc(Nc4cccc5C(=O)c6ccccc6(C(=O)c45))c(c7c8c9%10)c%11c%12%13))
Standard InChI: InChI=1S/C62H30N2O6/c65-57-33-13-3-1-11-29(33)43-27-47(63-45-21-9-19-39-51(45)61(69)37-17-7-5-15-35(37)59(39)67)55-53-31(23-25-41(57)49(43)53)32-24-26-42-50-44(30-12-2-4-14-34(30)58(42)66)28-48(56(55)54(32)50)64-46-22-10-20-40-52(46)62(70)38-18-8-6-16-36(38)60(40)68/h1-28,63-64H
Stored Murcko scaffold: c1ccc2cc3c(cccc3Nc4cc5c6ccccc6cc7ccc8c9ccc%10cc%11ccccc%11c%12cc(Nc%13cccc%14cc%15ccccc%15cc%14%13)c(c4c8c75)c9c%10%12)cc2c1

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 898.914 g/mol; CDK 2.12 · 2026-08-19
XLogP: 13.952; 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 · 16129644