Molecule card · MolClass #9467

11957547

11957547: 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: 11957547P.falciparum Sensitivity · compound_name
MolClass ID: 9467
InChIKey: IOSAAWHGJUZBOG-MNOVXSKESA-N
Canonical SMILES: CCCCCCC(C(C)O)n2cnc1c(N)ncnc12
Standard InChI: InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m1/s1
Stored Murcko scaffold: n1cnc2[nH]cnc2c1

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 277.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.812; 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 · 11957547