Structure of molecule 28954

Molecule card · MolClass #28954

14727962

14727962: 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
14727962Antifungal Pump Inhibitors · compound_name
14727962Mitochondrial Fusion · compound_name
MolClass ID
28954
InChIKey
IWBZPYCFDYYNCV-UHFFFAOYSA-N
Canonical SMILES
O=C3C(Cc1ccccc1)=C([O-])[N+](c2ccc(cc2)Cl)=C4C=CC(=NN34)c5ccccc5
Standard InChI
InChI=1S/C26H18ClN3O2/c27-20-11-13-21(14-12-20)29-24-16-15-23(19-9-5-2-6-10-19)28-30(24)26(32)22(25(29)31)17-18-7-3-1-4-8-18/h1-16H,17H2
Stored Murcko scaffold
N1=C(C=CC=2N1[CH]C(=C[N+]2c3ccccc3)Cc4ccccc4)c5ccccc5

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
58.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
439.894 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.711
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 · 14727962

  • Mitochondrial Fusion

    Dataset #19 · 14727962