Structure of molecule 32637

Molecule card · MolClass #32637

17504503

17504503: 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
17504503Antifungal Pump Inhibitors · compound_name
17504503Mitochondrial Fusion · compound_name
MolClass ID
32637
InChIKey
UXLMYRNYNPNTTR-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(nc1)NC2(N=C(NC2(=O))c3ccccc3)C(F)(F)F
Standard InChI
InChI=1S/C16H13F3N4O/c1-10-7-8-12(20-9-10)22-15(16(17,18)19)14(24)21-13(23-15)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,22)(H,21,23,24)
Stored Murcko scaffold
n1ccccc1NC2N=C(N[CH]2)c3ccccc3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
66.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
334.296 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.074
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 · 17504503

  • Mitochondrial Fusion

    Dataset #19 · 17504503