Structure of molecule 34011

Molecule card · MolClass #34011

858929

858929: 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
858929Antifungal Pump Inhibitors · compound_name
858929Mitochondrial Fusion · compound_name
MolClass ID
34011
InChIKey
PXBYIDYINAGACW-UHFFFAOYSA-N
Canonical SMILES
CCCc3cc(NC2=C(C)N(C)N(c1ccccc1)C2(=O))n4c5ccccc5(nc4(c3(C#N)))
Standard InChI
InChI=1S/C26H24N6O/c1-4-10-18-15-23(31-22-14-9-8-13-21(22)28-25(31)20(18)16-27)29-24-17(2)30(3)32(26(24)33)19-11-6-5-7-12-19/h5-9,11-15,29H,4,10H2,1-3H3
Stored Murcko scaffold
n1c2ccccc2n3c1cccc3NC4=CNN([CH]4)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
6
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
76.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
436.509 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.474
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 · 858929

  • Mitochondrial Fusion

    Dataset #19 · 858929