Structure of molecule 27859

Molecule card · MolClass #27859

24839324

24839324: 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
24839324Antifungal Pump Inhibitors · compound_name
24839324Mitochondrial Fusion · compound_name
MolClass ID
27859
InChIKey
DDLNGISWVPCOGY-UHFFFAOYSA-N
Canonical SMILES
CCN(CC1=CC(=O)N2C=C(C(C)=C(C2(=N1))Cl)Cl)Cc3nc(O)c4ccccc4(n3)
Standard InChI
InChI=1S/C21H19Cl2N5O2/c1-3-27(11-17-25-16-7-5-4-6-14(16)21(30)26-17)9-13-8-18(29)28-10-15(22)12(2)19(23)20(28)24-13/h4-8,10H,3,9,11H2,1-2H3,(H,25,26,30)
Stored Murcko scaffold
n1cc2ccccc2nc1CNCC=3N=C4C=CC=CN4[CH]C3

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
7
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
81.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
444.315 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.601
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 · 24839324

  • Mitochondrial Fusion

    Dataset #19 · 24839324