Molecule card · MolClass #30239

49645326

49645326: 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: 49645326Antifungal Pump Inhibitors · compound_name
MolClass ID: 30239
InChIKey: DHKNSNQFXCHVOD-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc2cc3nc(C)n(Cc1ccccc1[N+](=O)[O-])c3(nc2(C))
Standard InChI: InChI=1S/C17H17N5O3/c1-10-14(20-12(3)23)8-15-17(18-10)21(11(2)19-15)9-13-6-4-5-7-16(13)22(24)25/h4-8H,9H2,1-3H3,(H,20,23)
Stored Murcko scaffold: n1cccc2ncn(c12)Cc3ccccc3

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.

49643825#32250
49665618#34088
17408741#39487
843513#42068
4252222#45750

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.504; 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 · 49645326