Structure of molecule 27248

Molecule card · MolClass #27248

4255944

4255944: 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
4255944Antifungal Pump Inhibitors · compound_name
MolClass ID
27248
InChIKey
UQOFZBLKJFNIOI-UHFFFAOYSA-N
Canonical SMILES
CC(C)(O)C#Cc2ccc(C(=O)N1CCCC1(C(=O)O))s2
Standard InChI
InChI=1S/C15H17NO4S/c1-15(2,20)8-7-10-5-6-12(21-10)13(17)16-9-3-4-11(16)14(18)19/h5-6,11,20H,3-4,9H2,1-2H3,(H,18,19)
Stored Murcko scaffold
s1cccc1[CH]N2CCCC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
106.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
307.366 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.732
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 · 4255944