Structure of molecule 34759

Molecule card · MolClass #34759

26661132

26661132: 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
26661132Antifungal Pump Inhibitors · compound_name
MolClass ID
34759
InChIKey
BRZGKHONSJURFA-UHFFFAOYSA-N
Canonical SMILES
O=C(c1ccc2OCOc2(c1))N3CCC6(CC3)(Oc7ccc(F)cc7(C(=O)C46(CC(=NO4)c5ccc(cc5)Cl)))
Standard InChI
InChI=1S/C29H22ClFN2O6/c30-19-4-1-17(2-5-19)22-15-29(39-32-22)26(34)21-14-20(31)6-8-23(21)38-28(29)9-11-33(12-10-28)27(35)18-3-7-24-25(13-18)37-16-36-24/h1-8,13-14H,9-12,15-16H2
Stored Murcko scaffold
N=1OC2([CH]c3ccccc3OC42CCN([CH]c5ccc6OCOc6c5)CC4)CC1c7ccccc7

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
86.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
548.947 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.381
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 · 26661132