Molecule card · MolClass #6915

1552-42-7

1552-42-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 73773HSP90 PPI Inhibition · compound_name
MolClass ID: 6915
InChIKey: IPAJDLMMTVZVPP-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc(cc1)C3(OC(=O)c2cc(ccc23)N(C)C)(c4ccc(cc4)N(C)C)
Standard InChI: InChI=1S/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3
Stored Murcko scaffold: O1[CH]c2ccccc2C1(c3ccccc3)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.

PHENOLPHTHALEIN#2246
26664396#34740
14731836#41717
14727558#43468

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 36.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.815; 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.

Toxicity Benchmark
Dataset #5 · 1552-42-7
HSP90 PPI Inhibition
Dataset #9 · 73773