Structure of molecule 29343

Molecule card · MolClass #29343

49667996

49667996: 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
49667996Antifungal Pump Inhibitors · compound_name
MolClass ID
29343
InChIKey
AKPCCIPQFSCLFK-LUZQXTNPSA-N
Canonical SMILES
CC(=NNC(N)=S)C2=CCC3C4CCC1CC(O)CCC1(C)C4(CCC23(C))
Standard InChI
InChI=1S/C22H35N3OS/c1-13(24-25-20(23)27)17-6-7-18-16-5-4-14-12-15(26)8-10-21(14,2)19(16)9-11-22(17,18)3/h6,14-16,18-19,26H,4-5,7-12H2,1-3H3,(H3,23,25,27)/b24-13+/t14-,15?,16?,18?,19?,21-,22+/m0/s1
Stored Murcko scaffold
C1=CC2CCC3C4CCCCC4CCC3C2C1

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
102.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
389.6 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.186
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 · 49667996