Structure of molecule 815

Molecule card · MolClass #815

LOPAC 01132

LOPAC 01132: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Pentolinium di[L(+)-tartrate]Compound induced Neuronal Stem Cell Differentiation · compound_name
Pentolinium bitartrateFlucanozole Synergizer · compound_name
5849P.falciparum Sensitivity · compound_name
MolClass ID
815
InChIKey
XSBSKEQEUFOSDD-UHFFFAOYSA-N
Canonical SMILES
C[N+]2(CCCCC[N+]1(C)(CCCC1))(CCCC2)
Standard InChI
InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2
Stored Murcko scaffold
C(CC[NH+]1CCCC1)CC[NH+]2CCCC2

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
0
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
0 Ų
CDK 2.12 · 2026-08-19
Molecular weight
240.429 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.62
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 · 846

  • Flucanozole Synergizer

    Dataset #3 · Pentolinium bitartrate

  • P.falciparum Sensitivity

    Dataset #8 · 5849