Structure of molecule 28232

Molecule card · MolClass #28232

24789270

24789270: 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
24789270Antifungal Pump Inhibitors · compound_name
MolClass ID
28232
InChIKey
CVNVIQAHCUKVPI-UHFFFAOYSA-N
Canonical SMILES
N=C2c3c1CCCCc1sc3(NC(=O)N2(N))
Standard InChI
InChI=1S/C10H12N4OS/c11-8-7-5-3-1-2-4-6(5)16-9(7)13-10(15)14(8)12/h11H,1-4,12H2,(H,13,15)
Stored Murcko scaffold
[N]1[CH]Nc2sc3c(c2[CH]1)CCCC3

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
110.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
236.295 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.477
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 · 24789270