Structure of molecule 468

Molecule card · MolClass #468

LOPAC 00888

LOPAC 00888: 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
Efaroxan hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11957548P.falciparum Sensitivity · compound_name
56463311Antifungal Pump Inhibitors · compound_name
MolClass ID
468
InChIKey
RATZLMXRALDSJW-UHFFFAOYSA-N
Canonical SMILES
CCC1(Cc2ccccc2(O1))C3=NCCN3
Standard InChI
InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)
Stored Murcko scaffold
N1=C(NCC1)C2Oc3ccccc3C2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
33.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
216.279 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.786
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 · 483

  • P.falciparum Sensitivity

    Dataset #8 · 11957548

  • Antifungal Pump Inhibitors

    Dataset #18 · 56463311