Structure of molecule 34255

Molecule card · MolClass #34255

49736304

49736304: 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
49736304Antifungal Pump Inhibitors · compound_name
MolClass ID
34255
InChIKey
DWPKPKQLWJMISB-UHFFFAOYSA-N
Canonical SMILES
CCC(C(=O)Nc1ccc(C)c(c1)Cl)SC4=Nc2ccsc2C(=O)N4(Cc3ccc(cc3)C(=O)O)
Standard InChI
InChI=1S/C25H22ClN3O4S2/c1-3-20(22(30)27-17-9-4-14(2)18(26)12-17)35-25-28-19-10-11-34-21(19)23(31)29(25)13-15-5-7-16(8-6-15)24(32)33/h4-12,20H,3,13H2,1-2H3,(H,27,30)(H,32,33)
Stored Murcko scaffold
N1=C(SC[CH]Nc2ccccc2)N([CH]c3sccc13)Cc4ccccc4

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
152.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
528.046 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.101
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 · 49736304