Structure of molecule 26347

Molecule card · MolClass #26347

17385712

17385712: 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
17385712Antifungal Pump Inhibitors · compound_name
17385712Mitochondrial Fusion · compound_name
MolClass ID
26347
InChIKey
DBMPXHGIQYCLJL-UHFFFAOYSA-N
Canonical SMILES
N#CC=3C(c1ccccc1(F))C([n+]2ccccc2)C(O)(NC=3[C-](C#N)C#N)C4CC4
Standard InChI
InChI=1S/C23H18FN5O/c24-19-7-3-2-6-17(19)20-18(14-27)21(15(12-25)13-26)28-23(30,16-8-9-16)22(20)29-10-4-1-5-11-29/h1-7,10-11,16,20,22,28,30H,8-9H2
Stored Murcko scaffold
c1ccc(cc1)C2C=CNC(C3CC3)C2[n+]4ccccc4

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
107.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
399.421 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.095
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 · 17385712

  • Mitochondrial Fusion

    Dataset #19 · 17385712