Molecule card · MolClass #29295

17511094

17511094: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 17511094Antifungal Pump Inhibitors · compound_name
17511094Mitochondrial Fusion · compound_name
MolClass ID: 29295
InChIKey: ZNKONZBLFATAMZ-UHFFFAOYSA-N
Canonical SMILES: Cc1nc(c(c(C)c1Cl)C(=O)NC(C)(C)C)Cl
Standard InChI: InChI=1S/C12H16Cl2N2O/c1-6-8(11(17)16-12(3,4)5)10(14)15-7(2)9(6)13/h1-5H3,(H,16,17)
Stored Murcko scaffold: n1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 41.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.175 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.349; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 17511094
Mitochondrial Fusion
Dataset #19 · 17511094