Molecule card · MolClass #10341

2724411

2724411: 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: 2724411HSP90 PPI Inhibition · compound_name
MolClass ID: 10341
InChIKey: VFCNQNZNPKRXIT-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc(cc1)C(c2ccccc2)=C3C=CC(C=C3)=[N+](C)C
Standard InChI: InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1
Stored Murcko scaffold: c1ccc(cc1)C(=C2C=C[CH]C=C2)c3ccccc3

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.

569-61-9#3442
133502-50-8#7132
62902-12-9#7204
633-03-4#9042
1028#11880
49670292#27430
49647152#29647

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 6.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.271; 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 · 2724411