Structure of molecule 28005

Molecule card · MolClass #28005

22413140

22413140: 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
22413140Antifungal Pump Inhibitors · compound_name
MolClass ID
28005
InChIKey
HNFYVPMGJOMQDL-UHFFFAOYSA-N
Canonical SMILES
CC(C)CN3C(N2OC(=O)N(c1ccccc1)C2(=O))C(C)(C)SC3=S
Standard InChI
InChI=1S/C17H21N3O3S2/c1-11(2)10-18-13(17(3,4)25-16(18)24)20-14(21)19(15(22)23-20)12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3
Stored Murcko scaffold
[N]1[CH]SCC1n2ocn(c2)-c3ccccc3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
110.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
379.5 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.66
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 · 22413140