Structure of molecule 638

Molecule card · MolClass #638

LOPAC 00987

LOPAC 00987: 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
Imiloxan hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
172975P.falciparum Sensitivity · compound_name
56463165Antifungal Pump Inhibitors · compound_name
MolClass ID
638
InChIKey
UXABARREKCJULM-UHFFFAOYSA-N
Canonical SMILES
CCn3ccnc3(CC1COc2ccccc2(O1))
Standard InChI
InChI=1S/C14H16N2O2/c1-2-16-8-7-15-14(16)9-11-10-17-12-5-3-4-6-13(12)18-11/h3-8,11H,2,9-10H2,1H3
Stored Murcko scaffold
n1cc[nH]c1CC2Oc3ccccc3OC2

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
36.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
244.29 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.956
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 · 664

  • P.falciparum Sensitivity

    Dataset #8 · 172975

  • Antifungal Pump Inhibitors

    Dataset #18 · 56463165