Molecule card · MolClass #31206

26729113

26729113: 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: 26729113Antifungal Pump Inhibitors · compound_name
MolClass ID: 31206
InChIKey: GOVQDJGMGYRYDZ-UHFFFAOYSA-N
Canonical SMILES: Cc2cccc(c2(NNC(=O)Nc1c(c(C)nn1(C))[N+](=O)[O-]))Cl
Standard InChI: InChI=1S/C13H15ClN6O3/c1-7-5-4-6-9(14)10(7)16-17-13(21)15-12-11(20(22)23)8(2)18-19(12)3/h4-6,16H,1-3H3,(H2,15,17,21)
Stored Murcko scaffold: n1ccc([nH]1)N[CH]NNc2ccccc2

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.

No other molecules currently have this stored scaffold.

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.75 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.029; 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 · 26729113