Structure of molecule 30183

Molecule card · MolClass #30183

24810718

24810718: 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
24810718Antifungal Pump Inhibitors · compound_name
24810718Mitochondrial Fusion · compound_name
MolClass ID
30183
InChIKey
FQNONIJFFAEDNK-UHFFFAOYSA-N
Canonical SMILES
OCC2C[N+]1(CCC2(CC1))CC(=O)c3ccc(cc3)[N+](=O)[O-]
Standard InChI
InChI=1S/C16H21N2O4/c19-11-14-9-18(7-5-12(14)6-8-18)10-16(20)13-1-3-15(4-2-13)17(21)22/h1-4,12,14,19H,5-11H2/q+1
Stored Murcko scaffold
c1ccc(cc1)[CH]C[N+]23CCC(CC2)CC3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
80.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
305.35 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.176
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 · 24810718

  • Mitochondrial Fusion

    Dataset #19 · 24810718