Molecule card · MolClass #9359

24867524

24867524: 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: 24867524P.falciparum Sensitivity · compound_name
MolClass ID: 9359
InChIKey: RIRGCFBBHQEQQH-LNEKFLOWSA-N
Canonical SMILES: CC(Cc1ccccc1)Nc4ncnc2c4(ncn2C3OC(CO)C(O)C3(O))
Standard InChI: InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15+,16-,19-/m1/s1
Stored Murcko scaffold: n1cnc2c(ncn2C3OCCC3)c1NCCc4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.374; 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 · 24867524