Structure of molecule 35159

Molecule card · MolClass #35159

17413710

17413710: 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
17413710Antifungal Pump Inhibitors · compound_name
17413710Mitochondrial Fusion · compound_name
MolClass ID
35159
InChIKey
UXYPLNJRZHPQFM-UHFFFAOYSA-N
Canonical SMILES
CC3=C(NC(=O)Cn1ccc(n1)[N+](=O)[O-])C(=O)N(c2ccccc2)N3(C)
Standard InChI
InChI=1S/C16H16N6O4/c1-11-15(16(24)21(19(11)2)12-6-4-3-5-7-12)17-14(23)10-20-9-8-13(18-20)22(25)26/h3-9H,10H2,1-2H3,(H,17,23)
Stored Murcko scaffold
n1cccn1C[CH]NC2=CNN([CH]2)c3ccccc3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
113.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
356.337 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.605
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 · 17413710

  • Mitochondrial Fusion

    Dataset #19 · 17413710