Structure of molecule 34757

Molecule card · MolClass #34757

26661137

26661137: 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
26661137Antifungal Pump Inhibitors · compound_name
MolClass ID
34757
InChIKey
UXYLBGKCERVWEP-UHFFFAOYSA-N
Canonical SMILES
O=C(c1ccoc1)N2CCC5(CC2)(Oc6ccc(F)cc6(C(=O)C35(CC(=NO3)c4ccc(cc4)Cl)))
Standard InChI
InChI=1S/C26H20ClFN2O5/c27-18-3-1-16(2-4-18)21-14-26(35-29-21)23(31)20-13-19(28)5-6-22(20)34-25(26)8-10-30(11-9-25)24(32)17-7-12-33-15-17/h1-7,12-13,15H,8-11,14H2
Stored Murcko scaffold
N=1OC2([CH]c3ccccc3OC42CCN([CH]c5cocc5)CC4)CC1c6ccccc6

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
81.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
494.9 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.497
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 · 26661137