Molecule card · MolClass #33652

851718

851718: 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: 851718Antifungal Pump Inhibitors · compound_name
851718Mitochondrial Fusion · compound_name
MolClass ID: 33652
InChIKey: IFSDBXYHBLTLHO-UHFFFAOYSA-N
Canonical SMILES: CCN(c1ccccc1)C2=CC(=O)N(C)C(=O)N2
Standard InChI: InChI=1S/C13H15N3O2/c1-3-16(10-7-5-4-6-8-10)11-9-12(17)15(2)13(18)14-11/h4-9H,3H2,1-2H3,(H,14,18)
Stored Murcko scaffold: [N]1[CH]C=C(N[CH]1)Nc2ccccc2

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.

22414262#28053
24786238#37274
7965633#39621

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 52.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 245.278 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.957; 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 · 851718
Mitochondrial Fusion
Dataset #19 · 851718