Structure of molecule 34716

Molecule card · MolClass #34716

24785969

24785969: 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
24785969Antifungal Pump Inhibitors · compound_name
MolClass ID
34716
InChIKey
OKTFAXLIKFXMON-UHFFFAOYSA-N
Canonical SMILES
Cc5c(CCOC(=O)CC23(CC1CC(CC(C)(C1)C2)C3))sc[n+]5(Cc4ccc(cc4)[N+](=O)[O-])
Standard InChI
InChI=1S/C26H33N2O4S/c1-18-23(33-17-27(18)15-19-3-5-22(6-4-19)28(30)31)7-8-32-24(29)14-26-12-20-9-21(13-26)11-25(2,10-20)16-26/h3-6,17,20-21H,7-16H2,1-2H3/q+1
Stored Murcko scaffold
O([CH]CC12CC3CC(CC(C3)C1)C2)CCc4sc[n+](c4)Cc5ccccc5

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
101.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
469.618 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.831
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 · 24785969