Structure of molecule 32864

Molecule card · MolClass #32864

14726372

14726372: 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
14726372Antifungal Pump Inhibitors · compound_name
14726372Mitochondrial Fusion · compound_name
MolClass ID
32864
InChIKey
SELLBKADZAKJMX-UHFFFAOYSA-N
Canonical SMILES
CN4C(=O)c3c(c1ccccc1(F))c5C(O)c2ccccc2c5(nc3N(C)C4(=O))
Standard InChI
InChI=1S/C22H16FN3O3/c1-25-20-17(21(28)26(2)22(25)29)15(13-9-5-6-10-14(13)23)16-18(24-20)11-7-3-4-8-12(11)19(16)27/h3-10,19,27H,1-2H3
Stored Murcko scaffold
n1cnc2nc3-c4ccccc4Cc3c(-c5ccccc5)c2c1

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
73.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
389.38 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.113
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 · 14726372

  • Mitochondrial Fusion

    Dataset #19 · 14726372