Structure of molecule 34763

Molecule card · MolClass #34763

26660549

26660549: 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
26660549Antifungal Pump Inhibitors · compound_name
MolClass ID
34763
InChIKey
YSEMHLADRCPJPW-UHFFFAOYSA-N
Canonical SMILES
O=C(c1ccoc1)N2CCC5(CC2)(Oc6ccc(F)cc6(C(=O)C35(CC(=NO3)c4ccccc4)))
Standard InChI
InChI=1S/C26H21FN2O5/c27-19-6-7-22-20(14-19)23(30)26(15-21(28-34-26)17-4-2-1-3-5-17)25(33-22)9-11-29(12-10-25)24(31)18-8-13-32-16-18/h1-8,13-14,16H,9-12,15H2
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
460.455 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.875
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 · 26660549