Molecule card · MolClass #264

LOPAC 00505

LOPAC 00505: 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: BRL 15572Compound induced Neuronal Stem Cell Differentiation · compound_name
11957475P.falciparum Sensitivity · compound_name
MolClass ID: 264
InChIKey: QJHCTHPYUOXOGM-UHFFFAOYSA-N
Canonical SMILES: OC(CN1CCN(CC1)c2cccc(c2)Cl)C(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C25H27ClN2O/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24-25,29H,14-17,19H2
Stored Murcko scaffold: c1ccc(cc1)N2CCN(CC2)CCC(c3ccccc3)c4ccccc4

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.

Cl.OC(CN1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1#153817

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.949 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.302; 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 · 276
P.falciparum Sensitivity
Dataset #8 · 11957475