Structure of molecule 30226

Molecule card · MolClass #30226

17412684

17412684: 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
17412684Antifungal Pump Inhibitors · compound_name
17412684Mitochondrial Fusion · compound_name
MolClass ID
30226
InChIKey
RURSDYTURFKPPS-UHFFFAOYSA-N
Canonical SMILES
CC=2CC(O)(c1cccnc1)N(N=2)C(=O)Cc3ccc(cc3)[N+](=O)[O-]
Standard InChI
InChI=1S/C17H16N4O4/c1-12-10-17(23,14-3-2-8-18-11-14)20(19-12)16(22)9-13-4-6-15(7-5-13)21(24)25/h2-8,11,23H,9-10H2,1H3
Stored Murcko scaffold
n1cccc(c1)C2N(N=CC2)[CH]Cc3ccccc3

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
108.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
340.334 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.784
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 · 17412684

  • Mitochondrial Fusion

    Dataset #19 · 17412684