Molecule card · MolClass #1083

LOPAC 01238

LOPAC 01238: 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: Trequinsin hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
3060974P.falciparum Sensitivity · compound_name
MolClass ID: 1083
InChIKey: MCMSJVMUSBZUCN-YYDJUVGSSA-N
Canonical SMILES: COc1cc2CCN3C(=O)N(C)C(C=C3(c2(cc1(OC))))=Nc4c(C)cc(C)cc4(C)
Standard InChI: InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3/b25-22+
Stored Murcko scaffold: [N]1[CH]N2C(=CC1=Nc3ccccc3)c4ccccc4CC2

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.COc1cc2CCN3C(=O)N(C)C(C=C3c2cc1OC)=Nc1c(C)cc(C)cc1C#154081

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.317; 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 · 1123
P.falciparum Sensitivity
Dataset #8 · 3060974