Structure of molecule 9662

Molecule card · MolClass #9662

72430

72430: 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
72430P.falciparum Sensitivity · compound_name
MolClass ID
9662
InChIKey
NGBKFLTYGSREKK-PMACEKPBSA-N
Canonical SMILES
CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc2ccccc2
Standard InChI
InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1
Stored Murcko scaffold
O([CH]NC[CH]NCCc1ccccc1)Cc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
84.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
382.454 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.711
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 · 72430

  • BetaCell Transdifferentiation

    Dataset #11 · 1907761