Structure of molecule 35315

Molecule card · MolClass #35315

14729545

14729545: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
14729545Antifungal Pump Inhibitors · compound_name
MolClass ID
35315
InChIKey
VXRBZMXRUAKHJF-UHFFFAOYSA-N
Canonical SMILES
O=C(c1cccc(F)c1)N2CCN(CC2)C(=O)c3cc4ncc(cn4(n3))Br
Standard InChI
InChI=1S/C18H15BrFN5O2/c19-13-10-21-16-9-15(22-25(16)11-13)18(27)24-6-4-23(5-7-24)17(26)12-2-1-3-14(20)8-12/h1-3,8-11H,4-7H2
Stored Murcko scaffold
n1cccn2nc(cc12)[CH]N3CCN([CH]c4ccccc4)CC3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
70.81 Ų
CDK 2.12 · 2026-08-19
Molecular weight
432.247 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.112
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 · 14729545