Molecule card · MolClass #26654

26658664

26658664: 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: 26658664Antifungal Pump Inhibitors · compound_name
MolClass ID: 26654
InChIKey: DAQVAKKJJHQIJG-UHFFFAOYSA-N
Canonical SMILES: CC2(CCl)([N+]([O-])=C1CCCCC1=[N+]2([O-]))
Standard InChI: InChI=1S/C9H13ClN2O2/c1-9(6-10)11(13)7-4-2-3-5-8(7)12(9)14/h2-6H2,1H3
Stored Murcko scaffold: [NH+]1=C2C(=[NH+]C1)CCCC2

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.

24801201#35930

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 216.665 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.047; 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 · 26658664