Molecule card · MolClass #1188

LOPAC 00322

LOPAC 00322: 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: U-101958 maleateCompound induced Neuronal Stem Cell Differentiation · compound_name
11957730P.falciparum Sensitivity · compound_name
MolClass ID: 1188
InChIKey: WFLHEXUTTRRXFJ-UHFFFAOYSA-N
Canonical SMILES: CC(C)Oc1cccnc1N(C)C2CCN(CC2)Cc3ccccc3
Standard InChI: InChI=1S/C21H29N3O/c1-17(2)25-20-10-7-13-22-21(20)23(3)19-11-14-24(15-12-19)16-18-8-5-4-6-9-18/h4-10,13,17,19H,11-12,14-16H2,1-3H3
Stored Murcko scaffold: n1ccccc1NC2CCN(Cc3ccccc3)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.

CC(C)Oc1cccnc1N(C)C1CCN(CC1)Cc1ccccc1.OC(=O)C=CC(O)=O#153750

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 28.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.475 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.611; 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 · 1233
P.falciparum Sensitivity
Dataset #8 · 11957730