Molecule card · MolClass #821

LOPAC 01333

LOPAC 01333: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: cis-(Z)-Flupenthixol dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Flupentixol dihydrochloride cis-(Z)Flucanozole Synergizer · compound_name
5282483P.falciparum Sensitivity · compound_name
MolClass ID: 821
InChIKey: NJMYODHXAKYRHW-DVZOWYKESA-N
Canonical SMILES: OCCN4CCN(CCC=C2c1ccccc1Sc3ccc(cc23)C(F)(F)F)CC4
Standard InChI: InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-
Stored Murcko scaffold: S1c2ccccc2C(=CCCN3CCNCC3)c4ccccc14

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 00318#1062
Zuclopenthixol hydrochloride#2049
THIOTHIXENE#2126
cis-(Z)-Flupenthixol dihydrochloride#2359
flupentixol#9285
Cl.CN1CCN(CCC=C2c3ccccc3Sc3ccc(cc32)S(=O)(=O)N(C)C)CC1#153749
Cl.Cl.OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(cc32)C(F)(F)F)CC1#154123
Cl.OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1#155169

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: 52.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.423; 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 · 852
Flucanozole Synergizer
Dataset #3 · Flupentixol dihydrochloride cis-(Z)
P.falciparum Sensitivity
Dataset #8 · 5282483