Molecule card · MolClass #1145

LOPAC 00531

LOPAC 00531: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: WAY-100635 maleateCompound induced Neuronal Stem Cell Differentiation · compound_name
11957721P.falciparum Sensitivity · compound_name
MolClass ID: 1145
InChIKey: SBPRIAGPYFYCRT-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1N2CCN(CC2)CCN(c3ccccn3)C(=O)C4CCCCC4
Standard InChI: InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
Stored Murcko scaffold: n1ccccc1N([CH]C2CCCCC2)CCN3CCN(c4ccccc4)CC3

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.

COc1ccccc1N1CCN(CC1)CCN(C(=O)C1CCCCC1)c1ccccn1.OC(=O)C=CC(O)=O#152013

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.564 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.506; 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 · 1187
P.falciparum Sensitivity
Dataset #8 · 11957721