Structure of molecule 33520

Molecule card · MolClass #33520

17409170

17409170: 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
17409170Antifungal Pump Inhibitors · compound_name
17409170Mitochondrial Fusion · compound_name
MolClass ID
33520
InChIKey
TWHFIQZDJROTNP-UHFFFAOYSA-N
Canonical SMILES
Cc2ncc(n2(CC(=O)NC1CCCC1))[N+](=O)[O-]
Standard InChI
InChI=1S/C11H16N4O3/c1-8-12-6-11(15(17)18)14(8)7-10(16)13-9-4-2-3-5-9/h6,9H,2-5,7H2,1H3,(H,13,16)
Stored Murcko scaffold
n1ccn(c1)C[CH]NC2CCCC2

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
3
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
90.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
252.27 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.997
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 · 17409170

  • Mitochondrial Fusion

    Dataset #19 · 17409170