Structure of molecule 492

Molecule card · MolClass #492

LOPAC 00917

LOPAC 00917: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

6 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Flecainide acetateCompound induced Neuronal Stem Cell Differentiation · compound_name
Flecainide acetateFlucanozole Synergizer · compound_name
41022P.falciparum Sensitivity · compound_name
103189227Liver Toxcicity · compound_name
MolClass ID
492
InChIKey
DJBNUMBKLMJRSA-UHFFFAOYSA-N
Canonical SMILES
O=C(NCC1CCCCN1)c2cc(ccc2(OCC(F)(F)F))OCC(F)(F)F
Standard InChI
InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)
Stored Murcko scaffold
c1ccc(cc1)[CH]NCC2NCCCC2

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
10
CDK 2.12 · 2026-08-19
Topological polar surface area
59.59 Ų
CDK 2.12 · 2026-08-19
Molecular weight
414.343 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.622
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 · 508

  • Flucanozole Synergizer

    Dataset #3 · Flecainide acetate

  • P.falciparum Sensitivity

    Dataset #8 · 41022

  • BetaCell Transdifferentiation

    Dataset #11 · 359

  • Liver Toxcicity

    Dataset #17 · 103189227

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM215