Molecule card · MolClass #9590

3074827

3074827: 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: 3074827P.falciparum Sensitivity · compound_name
MolClass ID: 9590
InChIKey: VCRGLZYPNNAVRP-JTQLQIEISA-N
Canonical SMILES: CC1(C)(CCC(CC1)NC(=O)C(N)CCC(O)=O)
Standard InChI: InChI=1S/C13H24N2O3/c1-13(2)7-5-9(6-8-13)15-12(18)10(14)3-4-11(16)17/h9-10H,3-8,14H2,1-2H3,(H,15,18)(H,16,17)/t10-/m0/s1
Stored Murcko scaffold: C1CCCCC1

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.

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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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 256.342 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.549; 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.

P.falciparum Sensitivity
Dataset #8 · 3074827