Structure of molecule 526

Molecule card · MolClass #526

LOPAC 00947

LOPAC 00947: 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
Hydroxytacrine maleateCompound induced Neuronal Stem Cell Differentiation · compound_name
Hydroxytacrine maleate (R,S)Flucanozole Synergizer · compound_name
5702293P.falciparum Sensitivity · compound_name
MolClass ID
526
InChIKey
HLVVITIHAZBPKB-UHFFFAOYSA-N
Canonical SMILES
Nc1c3ccccc3(nc2CCCC(O)c12)
Standard InChI
InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)
Stored Murcko scaffold
n1c2ccccc2cc3c1CCCC3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
59.14 Ų
CDK 2.12 · 2026-08-19
Molecular weight
214.264 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.251
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 · 545

  • Flucanozole Synergizer

    Dataset #3 · Hydroxytacrine maleate (R,S)

  • P.falciparum Sensitivity

    Dataset #8 · 5702293