Molecule card · MolClass #1069

LOPAC 01316

LOPAC 01316: 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: SKF 89976A hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
6917797P.falciparum Sensitivity · compound_name
MolClass ID: 1069
InChIKey: TXQKSMSLZVKQBI-UHFFFAOYSA-N
Canonical SMILES: OC(=O)C3CCCN(CCC=C(c1ccccc1)c2ccccc2)C3
Standard InChI: InChI=1S/C22H25NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,14,20H,7-8,13,15-17H2,(H,24,25)
Stored Murcko scaffold: c1ccc(cc1)C(=CCCN2CCCCC2)c3ccccc3

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(=O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1#154115

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: 40.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.518; 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 · 1109
P.falciparum Sensitivity
Dataset #8 · 6917797