Molecule card · MolClass #27004

4258156

4258156: 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: 4258156Antifungal Pump Inhibitors · compound_name
MolClass ID: 27004
InChIKey: XXOGWNUGIIWMBH-UHFFFAOYSA-N
Canonical SMILES: CCCCn3nnc(NC(=O)c2c(c1ccc(cc1s2)Cl)Cl)n3
Standard InChI: InChI=1S/C14H13Cl2N5OS/c1-2-3-6-21-19-14(18-20-21)17-13(22)12-11(16)9-5-4-8(15)7-10(9)23-12/h4-5,7H,2-3,6H2,1H3,(H,17,19,22)
Stored Murcko scaffold: n1nc(n[nH]1)N[CH]c2sc3ccccc3c2

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.

24804107#26026
24804107#45876

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.258 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.417; 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 · 4258156