Molecule card · MolClass #1159

LOPAC 00317

LOPAC 00317: 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: Trifluperidol hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11647992P.falciparum Sensitivity · compound_name
MolClass ID: 1159
InChIKey: GPMXUUPHFNMNDH-UHFFFAOYSA-N
Canonical SMILES: O=C(CCCN1CCC(O)(CC1)c2cccc(c2)C(F)(F)F)c3ccc(F)cc3
Standard InChI: InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2
Stored Murcko scaffold: c1ccc(cc1)[CH]CCCN2CCC(c3ccccc3)CC2

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.

LOPAC 00287#525
Bromperidol#1685
Cl.OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1cccc(c1)C(F)(F)F#153748

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.323; 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 · 1201
P.falciparum Sensitivity
Dataset #8 · 11647992