Structure of molecule 34500

Molecule card · MolClass #34500

26729830

26729830: 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
26729830Antifungal Pump Inhibitors · compound_name
MolClass ID
34500
InChIKey
VSNVBXRWSQTAIL-UHFFFAOYSA-N
Canonical SMILES
O=C(OC=2c4cccc3CCN(C(=O)C=2(c1ccccc1))c34)c5cccc(c5)[N+](=O)[O-]
Standard InChI
InChI=1S/C24H16N2O5/c27-23-20(15-6-2-1-3-7-15)22(19-11-5-8-16-12-13-25(23)21(16)19)31-24(28)17-9-4-10-18(14-17)26(29)30/h1-11,14H,12-13H2
Stored Murcko scaffold
O([CH]c1ccccc1)C=2c3cccc4c3N([CH]C2c5ccccc5)CC4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
89.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
412.395 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.808
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 · 26729830