Molecule card · MolClass #686

LOPAC 01014

LOPAC 01014: 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: L-687,384 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11957591P.falciparum Sensitivity · compound_name
MolClass ID: 686
InChIKey: MLDCBJPLHBPJET-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)CN4CCC3(CCCc2ccccc23)(CC4)
Standard InChI: InChI=1S/C21H25N/c1-2-7-18(8-3-1)17-22-15-13-21(14-16-22)12-6-10-19-9-4-5-11-20(19)21/h1-5,7-9,11H,6,10,12-17H2
Stored Murcko scaffold: c1ccc(cc1)CN2CCC3(c4ccccc4CCC3)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.C1Cc2ccccc2C2(C1)CCN(CC2)Cc1ccccc1#153984

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 3.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 291.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.99; 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 · 714
P.falciparum Sensitivity
Dataset #8 · 11957591