Structure of molecule 28208

Molecule card · MolClass #28208

14742716

14742716: 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
14742716Antifungal Pump Inhibitors · compound_name
MolClass ID
28208
InChIKey
TWWLHBCCSJFRTI-UHFFFAOYSA-N
Canonical SMILES
CC1(C)(CC(O)=C4C(C1)=Nc2nc(nn2C4(c3ccccn3))SC)
Standard InChI
InChI=1S/C17H19N5OS/c1-17(2)8-11-13(12(23)9-17)14(10-6-4-5-7-18-10)22-15(19-11)20-16(21-22)24-3/h4-7,14,23H,8-9H2,1-3H3
Stored Murcko scaffold
n1cnn2c1N=C3C(=CCCC3)C2c4ncccc4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
101.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
341.432 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.496
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 · 14742716