Structure of molecule 33933

Molecule card · MolClass #33933

56318628

56318628: 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
56318628Antifungal Pump Inhibitors · compound_name
MolClass ID
33933
InChIKey
YKRHZEUPTBVKGU-UHFFFAOYSA-N
Canonical SMILES
CC(OC(=O)Cc1nnc(O)c2ccccc12)C(=O)Nc3ccc(F)cc3Cl
Standard InChI
InChI=1S/C19H15ClFN3O4/c1-10(18(26)22-15-7-6-11(21)8-14(15)20)28-17(25)9-16-12-4-2-3-5-13(12)19(27)24-23-16/h2-8,10H,9H2,1H3,(H,22,26)(H,24,27)
Stored Murcko scaffold
n1nc(c2ccccc2c1)C[CH]OC[CH]Nc3ccccc3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
101.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.792 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.412
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 · 56318628