Structure of molecule 28076

Molecule card · MolClass #28076

22413656

22413656: 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
22413656Antifungal Pump Inhibitors · compound_name
22413656Mitochondrial Fusion · compound_name
MolClass ID
28076
InChIKey
ZMGHFVZSKNAOLA-UHFFFAOYSA-N
Canonical SMILES
CCn1cc(c(C)n1)C3C(=C(C)N=C2CC(C)(C)CC(O)=C23)C(=O)Nc4cc(C)ccn4
Standard InChI
InChI=1S/C25H31N5O2/c1-7-30-13-17(15(3)29-30)22-21(24(32)28-20-10-14(2)8-9-26-20)16(4)27-18-11-25(5,6)12-19(31)23(18)22/h8-10,13,22,31H,7,11-12H2,1-6H3,(H,26,28,32)
Stored Murcko scaffold
n1cc(c[nH]1)C2C(=CN=C3C2=CCCC3)[CH]Nc4ncccc4

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
92.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
433.547 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.164
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 · 22413656

  • Mitochondrial Fusion

    Dataset #19 · 22413656