Structure of molecule 32435

Molecule card · MolClass #32435

17514337

17514337: 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
17514337Antifungal Pump Inhibitors · compound_name
MolClass ID
32435
InChIKey
NZSJKINXKPRJRY-UHFFFAOYSA-N
Canonical SMILES
OCC1=CC(=O)C(O)=C(O1)C(Nc2cccc(c2)[N+](=O)[O-])c3ccccn3
Standard InChI
InChI=1S/C18H15N3O6/c22-10-13-9-15(23)17(24)18(27-13)16(14-6-1-2-7-19-14)20-11-4-3-5-12(8-11)21(25)26/h1-9,16,20,22,24H,10H2
Stored Murcko scaffold
n1ccccc1C(Nc2ccccc2)C=3OC=C[CH]C3

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
134.82 Ų
CDK 2.12 · 2026-08-19
Molecular weight
369.329 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.54
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 · 17514337