Structure of molecule 32378

Molecule card · MolClass #32378

17509659

17509659: 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
17509659Antifungal Pump Inhibitors · compound_name
17509659Mitochondrial Fusion · compound_name
MolClass ID
32378
InChIKey
WPKKNEQCUNISIS-UHFFFAOYSA-N
Canonical SMILES
CC1CCCC(C)N1C(=O)c2noc(C)c2[N+](=O)[O-]
Standard InChI
InChI=1S/C12H17N3O4/c1-7-5-4-6-8(2)14(7)12(16)10-11(15(17)18)9(3)19-13-10/h7-8H,4-6H2,1-3H3
Stored Murcko scaffold
n1occc1[CH]N2CCCCC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
89.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
267.282 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.446
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 · 17509659

  • Mitochondrial Fusion

    Dataset #19 · 17509659