Structure of molecule 852

Molecule card · MolClass #852

LOPAC 00389

LOPAC 00389: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

5 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Pentamidine isethionateCompound induced Neuronal Stem Cell Differentiation · compound_name
Pentamidine isethionateFlucanozole Synergizer · compound_name
6604151P.falciparum Sensitivity · compound_name
MolClass ID
852
InChIKey
XDRYMKDFEDOLFX-UHFFFAOYSA-N
Canonical SMILES
N=C(N)c1ccc(cc1)OCCCCCOc2ccc(cc2)C(=N)N
Standard InChI
InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
Stored Murcko scaffold
O(c1ccccc1)CCCCCOc2ccccc2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
118.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
340.42 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.958
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 · 883

  • Flucanozole Synergizer

    Dataset #3 · Pentamidine isethionate

  • Toxicity Benchmark

    Dataset #5 · 140-64-7

  • Ames Categorization

    Dataset #6 · 100-33-4

  • P.falciparum Sensitivity

    Dataset #8 · 6604151