Molecule card · MolClass #28504

16953819

16953819: 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: 16953819Antifungal Pump Inhibitors · compound_name
16953819Mitochondrial Fusion · compound_name
MolClass ID: 28504
InChIKey: CLQMBPJKHLGMQK-UHFFFAOYSA-M
Canonical SMILES: CC(C)C1(C)(N=C(NC1(=O))c2ncccc2(C(=O)[O-]))
Standard InChI: InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/p-1
Stored Murcko scaffold: n1ccccc1C2=NC[CH]N2

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.

CC(C)C1(C)N=C(NC1=O)c1ncccc1C(O)=O#152162

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 94.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 260.269 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.395; 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 · 16953819
Mitochondrial Fusion
Dataset #19 · 16953819