Molecule card · MolClass #178

LOPAC 00692

LOPAC 00692: 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: BW 284c51Compound induced Neuronal Stem Cell Differentiation · compound_name
11957453P.falciparum Sensitivity · compound_name
MolClass ID: 178
InChIKey: ASEOEGXVKNFXKD-UHFFFAOYSA-N
Canonical SMILES: C=CCc1ccc(cc1)[N+](C)(C)CCC(=O)CC[N+](C)(C)c2ccc(CC=C)cc2
Standard InChI: InChI=1S/C27H38N2O/c1-7-9-23-11-15-25(16-12-23)28(3,4)21-19-27(30)20-22-29(5,6)26-17-13-24(10-8-2)14-18-26/h7-8,11-18H,1-2,9-10,19-22H2,3-6H3/q+2
Stored Murcko scaffold: c1ccc(cc1)[NH2+]CC[CH]CC[NH2+]c2ccccc2

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.

[BrH-].[BrH-].C[N+](C)(CCC(=O)CC[N+](C)(C)c1ccc(CC=C)cc1)c1ccc(CC=C)cc1#153888

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 17.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.887; 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 · 185
P.falciparum Sensitivity
Dataset #8 · 11957453