Molecule card · MolClass #9710

11957656

11957656: 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: 11957656P.falciparum Sensitivity · compound_name
MolClass ID: 9710
InChIKey: AJPSBXJNFJCCBI-YPLOISPCSA-N
Canonical SMILES: C=CCN1CCC8%10(C7Oc9c(O)ccc(CC1C8(O)(CCC7(=NN=C2CCC6(O)(C3Cc4ccc(O)c5OC2C6(CCN3(CC=C))(c45)))))c9%10)
Standard InChI: InChI=1S/C38H42N4O6/c1-3-15-41-17-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,45)27(41)19-21)39-40-24-10-12-38(46)28-20-22-6-8-26(44)32-30(22)36(38,34(24)48-32)14-18-42(28)16-4-2/h3-8,27-28,33-34,43-46H,1-2,9-20H2/b39-23+,40-24+/t27?,28?,33-,34-,35+,36+,37-,38-/m1/s1
Stored Murcko scaffold: N(N=C1CCC2C3NCCC42c5c(OC14)cccc5C3)=C6CCC7C8NCCC97c%10c(OC69)cccc%10C8

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 650.765 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.18; 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 · 11957656