Structure of molecule 35280

Molecule card · MolClass #35280

14732900

14732900: 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
14732900Antifungal Pump Inhibitors · compound_name
MolClass ID
35280
InChIKey
RDYCBSJCRLVAHI-UHFFFAOYSA-N
Canonical SMILES
CC(=O)c1c(nc(nc1S)c2ccccc2)N3CCN(C)CC3
Standard InChI
InChI=1S/C17H20N4OS/c1-12(22)14-16(21-10-8-20(2)9-11-21)18-15(19-17(14)23)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,18,19,23)
Stored Murcko scaffold
n1ccc(nc1-c2ccccc2)N3CCNCC3

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
88.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
328.434 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.802
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 · 14732900