Structure of molecule 34820

Molecule card · MolClass #34820

22414200

22414200: 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
22414200Antifungal Pump Inhibitors · compound_name
22414200Mitochondrial Fusion · compound_name
MolClass ID
34820
InChIKey
DSDQUPWQEWGEMI-UHFFFAOYSA-N
Canonical SMILES
Cn1cc(c(n1)C(=O)Nc2ccn(n2)C45(CC3CC(CC(C3)C4)C5))[N+](=O)[O-]
Standard InChI
InChI=1S/C18H22N6O3/c1-22-10-14(24(26)27)16(21-22)17(25)19-15-2-3-23(20-15)18-7-11-4-12(8-18)6-13(5-11)9-18/h2-3,10-13H,4-9H2,1H3,(H,19,20,25)
Stored Murcko scaffold
n1[nH]ccc1[CH]Nc2nn(cc2)C34CC5CC(CC(C5)C3)C4

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
4
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
107.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
370.406 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.481
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 · 22414200

  • Mitochondrial Fusion

    Dataset #19 · 22414200