Structure of molecule 399

Molecule card · MolClass #399

LOPAC 00872

LOPAC 00872: 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
4-Diphenylacetoxy-N-(2-chloroethyl)piperidine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11417991P.falciparum Sensitivity · compound_name
MolClass ID
399
InChIKey
MYNBDRGQYBNWEN-UHFFFAOYSA-N
Canonical SMILES
O=C(OC1CCN(CC1)CCCl)C(c2ccccc2)c3ccccc3
Standard InChI
InChI=1S/C21H24ClNO2/c22-13-16-23-14-11-19(12-15-23)25-21(24)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-20H,11-16H2
Stored Murcko scaffold
O([CH]C(c1ccccc1)c2ccccc2)C3CCNCC3

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
29.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
357.874 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.598
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 · 412

  • P.falciparum Sensitivity

    Dataset #8 · 11417991