Structure of molecule 31656

Molecule card · MolClass #31656

17401215

17401215: 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
17401215Antifungal Pump Inhibitors · compound_name
17401215Mitochondrial Fusion · compound_name
MolClass ID
31656
InChIKey
LNQWIURCBDNZKW-ZMOGYAJESA-N
Canonical SMILES
O=[N+]([O-])c1ccc(c(c1)c5ccc(C=Nc3c(nc2ccccn23)c4ccco4)o5)Cl
Standard InChI
InChI=1S/C22H13ClN4O4/c23-17-8-6-14(27(28)29)12-16(17)18-9-7-15(31-18)13-24-22-21(19-4-3-11-30-19)25-20-5-1-2-10-26(20)22/h1-13H/b24-13+
Stored Murcko scaffold
N(=Cc1oc(cc1)-c2ccccc2)c3c(nc4ccccn43)-c5occc5

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
99.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
432.817 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.553
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 17401215

  • Mitochondrial Fusion

    Dataset #19 · 17401215