Molecule card · MolClass #25494

849619

849619: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 849619Antifungal Pump Inhibitors · compound_name
849619Mitochondrial Fusion · compound_name
MolClass ID: 25494
InChIKey: CQCFYDIGAOOIIB-UHFFFAOYSA-N
Canonical SMILES: CC12(CCCCC2(=[N+]([O-])CN1(O)))
Standard InChI: InChI=1S/C8H14N2O2/c1-8-5-3-2-4-7(8)9(11)6-10(8)12/h12H,2-6H2,1H3
Stored Murcko scaffold: N1C[NH+]=C2CCCCC12

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 170.209 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.904; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 849619
Mitochondrial Fusion
Dataset #19 · 849619