Structure of molecule 28255

Molecule card · MolClass #28255

17409042

17409042: 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
17409042Antifungal Pump Inhibitors · compound_name
MolClass ID
28255
InChIKey
LPCOESHABCJBQS-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)c4c(C#N)cnc3c(N=Nc2ccccc2Cl)c(N)nn34
Standard InChI
InChI=1S/C20H14ClN7/c1-12-6-8-13(9-7-12)18-14(10-22)11-24-20-17(19(23)27-28(18)20)26-25-16-5-3-2-4-15(16)21/h2-9,11H,1H3,(H2,23,27)
Stored Murcko scaffold
N(=Nc1cnn2c1nccc2-c3ccccc3)c4ccccc4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
104.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
387.826 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.301
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 · 17409042