Molecule card · MolClass #1141

LOPAC 01283

LOPAC 01283: 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: U-83836 dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
107656P.falciparum Sensitivity · compound_name
MolClass ID: 1141
InChIKey: KPZQRBACZSLMPH-UHFFFAOYSA-N
Canonical SMILES: Cc1c(C)c2OC(C)(CCc2(c(C)c1(O)))CN3CCN(CC3)c4cc(nc(n4)N5CCCC5)N6CCCC6
Standard InChI: InChI=1S/C30H44N6O2/c1-21-22(2)28-24(23(3)27(21)37)9-10-30(4,38-28)20-33-15-17-35(18-16-33)26-19-25(34-11-5-6-12-34)31-29(32-26)36-13-7-8-14-36/h19,37H,5-18,20H2,1-4H3
Stored Murcko scaffold: n1c(nc(cc1N2CCN(CC2)CC3Oc4ccccc4CC3)N5CCCC5)N6CCCC6

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.71 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.212; 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 · 1183
P.falciparum Sensitivity
Dataset #8 · 107656
Auto-fluorescence Prediction
Dataset #13 · 2350