Molecule card · MolClass #26241

17403549

17403549: 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: 17403549Antifungal Pump Inhibitors · compound_name
17403549Mitochondrial Fusion · compound_name
MolClass ID: 26241
InChIKey: QBBSUSGXTURGDV-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c4ccc2=NC1(CCCCC1)N=c2c4(Nc3ccccc3)
Standard InChI: InChI=1S/C18H18N4O2/c23-22(24)15-10-9-14-16(17(15)19-13-7-3-1-4-8-13)21-18(20-14)11-5-2-6-12-18/h1,3-4,7-10,19H,2,5-6,11-12H2
Stored Murcko scaffold: N1=c2cccc(Nc3ccccc3)c2=NC14CCCCC4

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.

17412632#38121
24780445#38717
[O-][N+](=O)c1ccc2=NC3(CCCCC3)N=c2c1Nc1ccccc1OC#151226

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.194; 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 · 17403549
Mitochondrial Fusion
Dataset #19 · 17403549