Structure of molecule 32749

Molecule card · MolClass #32749

17406894

17406894: 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
17406894Antifungal Pump Inhibitors · compound_name
17406894Mitochondrial Fusion · compound_name
MolClass ID
32749
InChIKey
SRFXJTJKQWBUMX-UHFFFAOYSA-N
Canonical SMILES
Cc2nnc(c1cccc(c1)Br)c3cn(nc23)c4ccc(cc4)Br
Standard InChI
InChI=1S/C18H12Br2N4/c1-11-17-16(10-24(23-17)15-7-5-13(19)6-8-15)18(22-21-11)12-3-2-4-14(20)9-12/h2-10H,1H3
Stored Murcko scaffold
n1nc(-c2ccccc2)c3cn(nc3c1)-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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
43.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
444.122 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.689
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 · 17406894

  • Mitochondrial Fusion

    Dataset #19 · 17406894