Structure of molecule 30805

Molecule card · MolClass #30805

24783598

24783598: 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
24783598Antifungal Pump Inhibitors · compound_name
24783598Mitochondrial Fusion · compound_name
MolClass ID
30805
InChIKey
RGZGSTBIAFBXGZ-UHFFFAOYSA-N
Canonical SMILES
COC(=O)C2=C(C)N(C)C(=O)NC2(c1ccc(o1)[N+](=O)[O-])
Standard InChI
InChI=1S/C12H13N3O6/c1-6-9(11(16)20-3)10(13-12(17)14(6)2)7-4-5-8(21-7)15(18)19/h4-5,10H,1-3H3,(H,13,17)
Stored Murcko scaffold
[N]1C=CC(N[CH]1)c2occc2

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
114.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
295.249 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.282
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 · 24783598

  • Mitochondrial Fusion

    Dataset #19 · 24783598