Molecule card · MolClass #32674

49674232

49674232: 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: 49674232Antifungal Pump Inhibitors · compound_name
MolClass ID: 32674
InChIKey: GFVQQFLKXYPIFT-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N3C(=O)NC=1CCCC(=O)C=1C3(c2cccc(c2)[N+](=O)[O-])
Standard InChI: InChI=1S/C16H15N3O5/c1-9(20)18-15(10-4-2-5-11(8-10)19(23)24)14-12(17-16(18)22)6-3-7-13(14)21/h2,4-5,8,15H,3,6-7H2,1H3,(H,17,22)
Stored Murcko scaffold: [N]1[CH]NC2=C([CH]CCC2)C1c3ccccc3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.308 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.032; 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 · 49674232