Structure of molecule 34007

Molecule card · MolClass #34007

17409003

17409003: 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
17409003Antifungal Pump Inhibitors · compound_name
MolClass ID
34007
InChIKey
WBBDRLYXNCTPRP-DHRITJCHSA-N
Canonical SMILES
COc4cc(C=NN2C(=O)c3ccccc3(NC2(C)(c1cccc(c1)[N+](=O)[O-])))cc(c4(O))Br
Standard InChI
InChI=1S/C23H19BrN4O5/c1-23(15-6-5-7-16(12-15)28(31)32)26-19-9-4-3-8-17(19)22(30)27(23)25-13-14-10-18(24)21(29)20(11-14)33-2/h3-13,26,29H,1-2H3/b25-13+
Stored Murcko scaffold
N(=Cc1ccccc1)N2[CH]c3ccccc3NC2c4ccccc4

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
117.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
511.325 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.315
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 · 17409003