Structure of molecule 1048

Molecule card · MolClass #1048

LOPAC 00154

LOPAC 00154: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Triprolidine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Triprolidine hydrochlorideFlucanozole Synergizer · compound_name
5702129P.falciparum Sensitivity · compound_name
MolClass ID
1048
InChIKey
CBEQULMOCCWAQT-WOJGMQOQSA-N
Canonical SMILES
Cc1ccc(cc1)C(=CCN2CCCC2)c3ccccn3
Standard InChI
InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+
Stored Murcko scaffold
n1ccccc1C(=CCN2CCCC2)c3ccccc3

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
16.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
278.392 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.013
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 · 1088

  • Flucanozole Synergizer

    Dataset #3 · Triprolidine hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 5702129

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM462