Molecule card · MolClass #1124

LOPAC 00342

LOPAC 00342: 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: GBR-12935 dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11957553P.falciparum Sensitivity · compound_name
MolClass ID: 1124
InChIKey: RAQPOZGWANIDQT-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)CCCN4CCN(CCOC(c2ccccc2)c3ccccc3)CC4
Standard InChI: InChI=1S/C28H34N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28H,10,13,18-24H2
Stored Murcko scaffold: O(CCN1CCN(CC1)CCCc2ccccc2)C(c3ccccc3)c4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 15.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.583 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.027; 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 · 1166
P.falciparum Sensitivity
Dataset #8 · 11957553