Structure of molecule 31932

Molecule card · MolClass #31932

17403528

17403528: 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
17403528Antifungal Pump Inhibitors · compound_name
MolClass ID
31932
InChIKey
KZHVJVXQGZPYNM-UHFFFAOYSA-N
Canonical SMILES
CC(NC=1c2ccccc2(OC(=O)C=1[N+](=O)[O-]))C(c3ccccc3)Cl
Standard InChI
InChI=1S/C18H15ClN2O4/c1-11(15(19)12-7-3-2-4-8-12)20-16-13-9-5-6-10-14(13)25-18(22)17(16)21(23)24/h2-11,15,20H,1H3
Stored Murcko scaffold
O1[CH]C=C(NCCc2ccccc2)c3ccccc13

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
81.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
358.776 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.425
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 · 17403528