Molecule card · MolClass #33969

24797006

24797006: 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: 24797006Antifungal Pump Inhibitors · compound_name
24797006Mitochondrial Fusion · compound_name
MolClass ID: 33969
InChIKey: NLWTWUJINFNFFC-UHFFFAOYSA-N
Canonical SMILES: NC(=O)c1cc(ccc1Cl)N=Nc2c(N)nn(c2(O))c3c(cc(cc3Cl)Cl)Cl
Standard InChI: InChI=1S/C16H10Cl4N6O2/c17-6-3-10(19)13(11(20)4-6)26-16(28)12(14(21)25-26)24-23-7-1-2-9(18)8(5-7)15(22)27/h1-5,28H,(H2,21,25)(H2,22,27)
Stored Murcko scaffold: N(=Nc1cnn(c1)-c2ccccc2)c3ccccc3

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.

1913664#12490
1913975#16132
2069925#17067
14746034#39749
22405785#50126
17516563#50274

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.102 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.575; 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 · 24797006
Mitochondrial Fusion
Dataset #19 · 24797006