Molecule card · MolClass #27510

24795784

24795784: 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: 24795784Antifungal Pump Inhibitors · compound_name
MolClass ID: 27510
InChIKey: ORLVPGRNEYDRAJ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c2c(C)nc(c1cccc(c1)[N+](=O)[O-])n2(O)
Standard InChI: InChI=1S/C12H11N3O4/c1-7-11(8(2)16)14(17)12(13-7)9-4-3-5-10(6-9)15(18)19/h3-6,17H,1-2H3
Stored Murcko scaffold: n1cc[nH]c1-c2ccccc2

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.

4265446#32244
3715124#35451
842193#38404

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 98.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.234 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.599; 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 · 24795784