Molecule card · MolClass #32133

17403511

17403511: 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: 17403511Antifungal Pump Inhibitors · compound_name
MolClass ID: 32133
InChIKey: GVFPEPDLOMZJOH-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)nc(n1)NC(=N)Nc2ccc(C)c(c2)[N+](=O)[O-]
Standard InChI: InChI=1S/C14H16N6O2/c1-8-4-5-11(7-12(8)20(21)22)18-13(15)19-14-16-9(2)6-10(3)17-14/h4-7H,1-3H3,(H3,15,16,17,18,19)
Stored Murcko scaffold: n1cccnc1N[CH]Nc2ccccc2

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.

1948715#15514
1942977#18078
24781048#31274
49665389#31959
24805516#33710

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.316 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.595; 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 · 17403511