Structure of molecule 31905

Molecule card · MolClass #31905

17412671

17412671: 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
17412671Antifungal Pump Inhibitors · compound_name
17412671Mitochondrial Fusion · compound_name
MolClass ID
31905
InChIKey
YJLJUAXPCMSOQM-XOBNHNQQSA-N
Canonical SMILES
CCOc2ccc(N=CC=C(O)c1ccc(cc1)OC)c(c2)[N+](=O)[O-]
Standard InChI
InChI=1S/C18H18N2O5/c1-3-25-15-8-9-16(17(12-15)20(22)23)19-11-10-18(21)13-4-6-14(24-2)7-5-13/h4-12,21H,3H2,1-2H3/b18-10+,19-11+
Stored Murcko scaffold
N(=CC=Cc1ccccc1)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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
94.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.347 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.712
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 · 17412671

  • Mitochondrial Fusion

    Dataset #19 · 17412671