Molecule card · MolClass #778

LOPAC 01093

LOPAC 01093: 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: NS 521 oxalateCompound induced Neuronal Stem Cell Differentiation · compound_name
9907039P.falciparum Sensitivity · compound_name
MolClass ID: 778
InChIKey: VMQJSWQUKLAPAJ-UHFFFAOYSA-N
Canonical SMILES: CCCCN1CCC(CC1)N3C(=O)Nc2ccccc23
Standard InChI: InChI=1S/C16H23N3O/c1-2-3-10-18-11-8-13(9-12-18)19-15-7-5-4-6-14(15)17-16(19)20/h4-7,13H,2-3,8-12H2,1H3,(H,17,20)
Stored Murcko scaffold: c1ccc2c(c1)N[CH]N2C3CCNCC3

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.

CCCCN1CCC(CC1)N1C(=O)Nc2ccccc12.OC(=O)C(O)=O#154018

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 273.374 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.348; 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 · 807
P.falciparum Sensitivity
Dataset #8 · 9907039