Structure of molecule 34894

Molecule card · MolClass #34894

22405569

22405569: 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
22405569Antifungal Pump Inhibitors · compound_name
MolClass ID
34894
InChIKey
ACPXJRNGOQHHFF-UHFFFAOYSA-N
Canonical SMILES
O=C(CSC2=Nc3ccccc3(C(=O)N2(c1ccc(F)cc1(F))))Nc4ccc(cc4)N5CCOCC5
Standard InChI
InChI=1S/C26H22F2N4O3S/c27-17-5-10-23(21(28)15-17)32-25(34)20-3-1-2-4-22(20)30-26(32)36-16-24(33)29-18-6-8-19(9-7-18)31-11-13-35-14-12-31/h1-10,15H,11-14,16H2,(H,29,33)
Stored Murcko scaffold
N1=C(SC[CH]Nc2ccc(cc2)N3CCOCC3)N([CH]c4ccccc14)c5ccccc5

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
99.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
508.542 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.881
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 · 22405569