Structure of molecule 32464

Molecule card · MolClass #32464

17406910

17406910: 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
17406910Antifungal Pump Inhibitors · compound_name
17406910Mitochondrial Fusion · compound_name
MolClass ID
32464
InChIKey
BWGMEWKKWLXFIP-SREVYHEPSA-N
Canonical SMILES
CC(=O)c3cc4OCOc4(cc3(NC=Cc2nnnn2(c1ccc(cc1)Br)))
Standard InChI
InChI=1S/C18H14BrN5O3/c1-11(25)14-8-16-17(27-10-26-16)9-15(14)20-7-6-18-21-22-23-24(18)13-4-2-12(19)3-5-13/h2-9,20H,10H2,1H3/b7-6-
Stored Murcko scaffold
n1nc(C=CNc2ccc3OCOc3c2)n(n1)-c4ccccc4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
91.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
428.24 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.178
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 · 17406910

  • Mitochondrial Fusion

    Dataset #19 · 17406910