Molecule card · MolClass #755

LOPAC 01077

LOPAC 01077: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: p-MPPF dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11957633P.falciparum Sensitivity · compound_name
MolClass ID: 755
InChIKey: YJZYDPRMWYWYCG-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1N2CCN(CC2)CCN(C(=O)c3ccc(F)cc3)c4ccccn4
Standard InChI: InChI=1S/C25H27FN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-13H,14-19H2,1H3
Stored Murcko scaffold: n1ccccc1N([CH]c2ccccc2)CCN3CCN(c4ccccc4)CC3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.471; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 784
P.falciparum Sensitivity
Dataset #8 · 11957633