Structure of molecule 26851

Molecule card · MolClass #26851

26669781

26669781: 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
26669781Antifungal Pump Inhibitors · compound_name
MolClass ID
26851
InChIKey
ICHHJMWZKKWJCZ-UHFFFAOYSA-N
Canonical SMILES
CC1=NN=C(N(N)C1(=O))SCc3nc(O)c4c2CCCCc2sc4(n3)
Standard InChI
InChI=1S/C15H16N6O2S2/c1-7-14(23)21(16)15(20-19-7)24-6-10-17-12(22)11-8-4-2-3-5-9(8)25-13(11)18-10/h2-6,16H2,1H3,(H,17,18,22)
Stored Murcko scaffold
n1nc(ncc1)SCc2ncc3c(n2)sc4c3CCCC4

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
8
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
170.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
376.459 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.407
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 · 26669781