Molecule card · MolClass #531

LOPAC 00390

LOPAC 00390: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: IEM-1460Compound induced Neuronal Stem Cell Differentiation · compound_name
11957560P.falciparum Sensitivity · compound_name
MolClass ID: 531
InChIKey: LDVPISJTFXJYTC-UHFFFAOYSA-P
Canonical SMILES: C[N+]CCCCC[N+]CCC2CC1CCCC(C1)C2
Standard InChI: InChI=1S/C17H34N2/c1-18-9-3-2-4-10-19-11-8-17-13-15-6-5-7-16(12-15)14-17/h15-19H,2-14H2,1H3/p+2
Stored Murcko scaffold: C1CC2CCCC(C1)C2

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.

2063798#17501
24827395#27839
[BrH-].[BrH-].C[NH2+]CCCCC[NH2+]CCC1CC2CCCC(C2)C1#153767

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 33.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.206; 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.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 550
P.falciparum Sensitivity
Dataset #8 · 11957560