Molecule card · MolClass #28032

26727484

26727484: 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: 26727484Antifungal Pump Inhibitors · compound_name
MolClass ID: 28032
InChIKey: OQBLXTFMRYRINM-UHFFFAOYSA-N
Canonical SMILES: Cc1c(cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)(C))NN=C3C(=O)CC(C)(C)CC3(=O)
Standard InChI: InChI=1S/C22H29N3O4/c1-12-14(23-24-18-15(26)9-20(2,3)10-16(18)27)8-13-17(19(12)25(28)29)22(6,7)11-21(13,4)5/h8,23H,9-11H2,1-7H3
Stored Murcko scaffold: N(Nc1ccc2c(c1)CCC2)=C3[CH]CCC[CH]3

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: 4; 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: 101.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.627; 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 · 26727484