Structure of molecule 32245

Molecule card · MolClass #32245

14735136

14735136: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
14735136Antifungal Pump Inhibitors · compound_name
14735136Mitochondrial Fusion · compound_name
MolClass ID
32245
InChIKey
SLJCMMGFIBWMMQ-UHFFFAOYSA-N
Canonical SMILES
CCc1ccc(cc1)NC2=NC(=N)c3ccccc23
Standard InChI
InChI=1S/C16H15N3/c1-2-11-7-9-12(10-8-11)18-16-14-6-4-3-5-13(14)15(17)19-16/h3-10H,2H2,1H3,(H2,17,18,19)
Stored Murcko scaffold
N=1[CH]c2ccccc2C1Nc3ccccc3

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
48.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
249.311 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.219
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 14735136

  • Mitochondrial Fusion

    Dataset #19 · 14735136