Molecule card · MolClass #9673

9601084

9601084: 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: 9601084P.falciparum Sensitivity · compound_name
MolClass ID: 9673
InChIKey: AKXCFAYOTIEFOH-XTNAHFASSA-N
Canonical SMILES: C=CCN1CCC46(C3Oc5c(O)ccc(CC1C4(O)(CCC3(=NNC(=O)c2ccccc2)))c56)
Standard InChI: InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/b27-18+/t20-,23+,25+,26-/m1/s1
Stored Murcko scaffold: N(N[CH]c1ccccc1)=C2CCC3C4NCCC53c6c(OC25)cccc6C4

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 00454#809
Oc1ccc2CC3N(CCC45C(Oc1c24)C(CCC35O)=NNC(=O)c1ccccc1)CC=C#153795

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 94.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.582; 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 · 9601084