Structure of molecule 34645

Molecule card · MolClass #34645

24811185

24811185: 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
24811185Antifungal Pump Inhibitors · compound_name
MolClass ID
34645
InChIKey
HYTRMIPQAWZIIM-UHFFFAOYSA-N
Canonical SMILES
CCN4c1c5ccsc5(ccc1SC4(=Cc3ccc2cc(C)ccc2[n+]3(CC)))
Standard InChI
InChI=1S/C24H23N2S2/c1-4-25-18(8-7-17-14-16(3)6-9-20(17)25)15-23-26(5-2)24-19-12-13-27-21(19)10-11-22(24)28-23/h6-15H,4-5H2,1-3H3/q+1
Stored Murcko scaffold
s1ccc2c1ccc3SC(=Cc4ccc5ccccc5[nH+]4)Nc32

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
1
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
60.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.586 g/mol
CDK 2.12 · 2026-08-19
XLogP
8.405
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 · 24811185