Structure of molecule 28240

Molecule card · MolClass #28240

49715875

49715875: 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
49715875Antifungal Pump Inhibitors · compound_name
MolClass ID
28240
InChIKey
SEPPMLHXMHBHEB-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)c1cc[n+](cc1)C=3[N-]C(=O)SC=3(C=NNC(=O)c2ccccc2(O))
Standard InChI
InChI=1S/C20H20N4O3S/c1-20(2,3)13-8-10-24(11-9-13)17-16(28-19(27)22-17)12-21-23-18(26)14-6-4-5-7-15(14)25/h4-12H,1-3H3,(H2-,21,22,23,25,26,27)
Stored Murcko scaffold
N(=CC=1S[CH][N-]C1[n+]2ccccc2)N[CH]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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
107.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
396.465 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.353
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 · 49715875