Structure of molecule 33802

Molecule card · MolClass #33802

24781667

24781667: 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
24781667Antifungal Pump Inhibitors · compound_name
24781667Mitochondrial Fusion · compound_name
MolClass ID
33802
InChIKey
AYAJSTHXDYDWFA-UHFFFAOYSA-N
Canonical SMILES
Cc2cnc(n2(CCOC(=O)NC(=O)c1ccccc1))[N+](=O)[O-]
Standard InChI
InChI=1S/C14H14N4O5/c1-10-9-15-13(18(21)22)17(10)7-8-23-14(20)16-12(19)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,16,19,20)
Stored Murcko scaffold
n1ccn(c1)CCO[CH]N[CH]c2ccccc2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
116.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
318.285 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.404
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 · 24781667

  • Mitochondrial Fusion

    Dataset #19 · 24781667