Structure of molecule 286

Molecule card · MolClass #286

LOPAC 00103

LOPAC 00103: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
CGS-12066A maleateCompound induced Neuronal Stem Cell Differentiation · compound_name
CGS-12066A maleateCompound accumulation in C. elegans · compound_name
6438352P.falciparum Sensitivity · compound_name
46500329Antifungal Pump Inhibitors · compound_name
MolClass ID
286
InChIKey
LXFHSCDLMBZYKY-UHFFFAOYSA-N
Canonical SMILES
CN1CCN(CC1)c3nc2cc(ccc2n4cccc34)C(F)(F)F
Standard InChI
InChI=1S/C17H17F3N4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16/h2-6,11H,7-10H2,1H3
Stored Murcko scaffold
n1c2ccccc2n3cccc3c1N4CCNCC4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
23.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
334.34 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.747
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 · 298

  • Compound accumulation in C. elegans

    Dataset #4 · 17.0476930414574

  • P.falciparum Sensitivity

    Dataset #8 · 6438352

  • Antifungal Pump Inhibitors

    Dataset #18 · 46500329