Molecule card · MolClass #9570

5328769

5328769: 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: 5328769P.falciparum Sensitivity · compound_name
5328769HSP90 PPI Inhibition · compound_name
MolClass ID: 9570
InChIKey: UMGQVUWXNOJOSJ-DGGAMASNSA-N
Canonical SMILES: CC(NC(=O)C(C#N)=Cc1ccc(O)c(O)c1)c2ccccc2
Standard InChI: InChI=1S/C18H16N2O3/c1-12(14-5-3-2-4-6-14)20-18(23)15(11-19)9-13-7-8-16(21)17(22)10-13/h2-10,12,21-22H,1H3,(H,20,23)/b15-9+/t12-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]NCc2ccccc2

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.

LOPAC 01243#1084
LOPAC 01250#1095
5328772#9569
17433814#35135
Oc1ccc(cc1O)C=C(C#N)C(=O)NCc1ccccc1#154085
CC(NC(=O)C(=Cc1ccc(O)c(O)c1)C#N)c1ccccc1#154088

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.925; 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.

P.falciparum Sensitivity
Dataset #8 · 5328769
HSP90 PPI Inhibition
Dataset #9 · 5328769