Structure of molecule 34862

Molecule card · MolClass #34862

22408053

22408053: 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
22408053Antifungal Pump Inhibitors · compound_name
MolClass ID
34862
InChIKey
JIKBHWASDAAJSZ-UHFFFAOYSA-N
Canonical SMILES
CC1CCc3c(C1)sc4nc(CN2CCOCC2)nc(c34)N5CCc6ccccc6(C5)
Standard InChI
InChI=1S/C25H30N4OS/c1-17-6-7-20-21(14-17)31-25-23(20)24(26-22(27-25)16-28-10-12-30-13-11-28)29-9-8-18-4-2-3-5-19(18)15-29/h2-5,17H,6-16H2,1H3
Stored Murcko scaffold
n1c(nc(c2c1sc3c2CCCC3)N4Cc5ccccc5CC4)CN6CCOCC6

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
5
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
69.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
434.599 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.759
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 · 22408053