Structure of molecule 27235

Molecule card · MolClass #27235

24825150

24825150: 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
24825150Antifungal Pump Inhibitors · compound_name
24825150Mitochondrial Fusion · compound_name
MolClass ID
27235
InChIKey
PWHUWLSODSAVDE-UHFFFAOYSA-N
Canonical SMILES
O=C1NC4(Nc2ccccc12)(C(=O)Nc3ccc(cc34)Br)
Standard InChI
InChI=1S/C15H10BrN3O2/c16-8-5-6-12-10(7-8)15(14(21)17-12)18-11-4-2-1-3-9(11)13(20)19-15/h1-7,18H,(H,17,21)(H,19,20)
Stored Murcko scaffold
c1ccc2NC3([CH]Nc4ccccc43)N[CH]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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
70.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
344.163 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.038
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 · 24825150

  • Mitochondrial Fusion

    Dataset #19 · 24825150