Molecule card · MolClass #194

LOPAC 00492

LOPAC 00492: 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: BMY 7378 dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
210172P.falciparum Sensitivity · compound_name
MolClass ID: 194
InChIKey: AYYCFGDXLUPJAQ-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1N2CCN(CC2)CCN4C(=O)CC3(CCCC3)CC4(=O)
Standard InChI: InChI=1S/C22H31N3O3/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22/h2-3,6-7H,4-5,8-17H2,1H3
Stored Murcko scaffold: c1ccc(cc1)N2CCN(CCN3[CH]CC4(C[CH]3)CCCC4)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.

Cl.Cl.COc1ccccc1N1CCN(CC1)CCN1C(=O)CC2(CCCC2)CC1=O#153811

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.141; 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 · 202
P.falciparum Sensitivity
Dataset #8 · 210172