Structure of molecule 34758

Molecule card · MolClass #34758

26661134

26661134: 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
26661134Antifungal Pump Inhibitors · compound_name
MolClass ID
34758
InChIKey
DRFRKBFXLIYSKF-UHFFFAOYSA-N
Canonical SMILES
CC(C)C(=O)N1CCC4(CC1)(Oc5ccc(F)cc5(C(=O)C24(CC(=NO2)c3ccc(cc3)Cl)))
Standard InChI
InChI=1S/C25H24ClFN2O4/c1-15(2)23(31)29-11-9-24(10-12-29)25(22(30)19-13-18(27)7-8-21(19)32-24)14-20(28-33-25)16-3-5-17(26)6-4-16/h3-8,13,15H,9-12,14H2,1-2H3
Stored Murcko scaffold
N=1OC2([CH]c3ccccc3OC42CC[N]CC4)CC1c5ccccc5

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
68.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
470.921 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.721
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 · 26661134