Structure of molecule 9436

Molecule card · MolClass #9436

24867538

24867538: 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
24867538P.falciparum Sensitivity · compound_name
MolClass ID
9436
InChIKey
LBGLGTAQLROFTM-IWYBJBMCSA-N
Canonical SMILES
CC68(C=CC(=O)C=C8(CCC5C7CCC(C(=O)CN1CCN(CC1)c2cc(nc(n2)N3CCCC3)N4CCCC4)C7(C)(CC=C56)))
Standard InChI
InChI=1S/C37H50N6O2/c1-36-13-11-27(44)23-26(36)7-8-28-29-9-10-31(37(29,2)14-12-30(28)36)32(45)25-40-19-21-42(22-20-40)34-24-33(41-15-3-4-16-41)38-35(39-34)43-17-5-6-18-43/h11-13,23-24,28-29,31H,3-10,14-22,25H2,1-2H3/t28?,29-,31+,36-,37-/m0/s1
Stored Murcko scaffold
n1c(nc(cc1N2CCN(C[CH]C3CCC4C5C(=CCC34)C6C=C[CH]C=C6CC5)CC2)N7CCCC7)N8CCCC8

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
72.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
610.833 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.606
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 · 24867538