Structure of molecule 34608

Molecule card · MolClass #34608

24823724

24823724: 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
24823724Antifungal Pump Inhibitors · compound_name
MolClass ID
34608
InChIKey
BBQRBOIMSKMFFO-LTGZKZEYSA-N
Canonical SMILES
O=C(O)c1ccc(cc1)N5C(=O)C(=Cc2ccc(o2)c3ccc(cc3)[N+](=O)[O-])C=C5(c4ccccc4)
Standard InChI
InChI=1S/C28H18N2O6/c31-27-21(16-24-14-15-26(36-24)19-6-12-23(13-7-19)30(34)35)17-25(18-4-2-1-3-5-18)29(27)22-10-8-20(9-11-22)28(32)33/h1-17H,(H,32,33)/b21-16+
Stored Murcko scaffold
o1c(ccc1-c2ccccc2)C=C3C=C(c4ccccc4)N([CH]3)c5ccccc5

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
113.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
478.453 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.566
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 24823724