Structure of molecule 295

Molecule card · MolClass #295

LOPAC 00778

LOPAC 00778: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
CinnarizineCompound induced Neuronal Stem Cell Differentiation · compound_name
CinnarizineFlucanozole Synergizer · compound_name
1547484P.falciparum Sensitivity · compound_name
855570Mitochondrial Fusion · compound_name
MolClass ID
295
InChIKey
DERZBLKQOCDDDZ-JLHYYAGUSA-N
Canonical SMILES
c1ccc(cc1)C=CCN2CCN(CC2)C(c3ccccc3)c4ccccc4
Standard InChI
InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+
Stored Murcko scaffold
c1ccc(cc1)C=CCN2CCN(CC2)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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
6.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
368.515 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.303
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 · 307

  • Flucanozole Synergizer

    Dataset #3 · Cinnarizine

  • P.falciparum Sensitivity

    Dataset #8 · 1547484

  • Mitochondrial Fusion

    Dataset #19 · 855570