Molecule card · MolClass #29313

24818547

24818547: 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: 24818547Antifungal Pump Inhibitors · compound_name
24818547Mitochondrial Fusion · compound_name
MolClass ID: 29313
InChIKey: HQAANRMDQOOLOH-ONEGZZNKSA-N
Canonical SMILES: CN(C)C=CC(=O)C2=CN=C1N(C=CS1)C2(=O)
Standard InChI: InChI=1S/C11H11N3O2S/c1-13(2)4-3-9(15)8-7-12-11-14(10(8)16)5-6-17-11/h3-7H,1-2H3/b4-3+
Stored Murcko scaffold: N=1C=C[CH]N2C=CSC12

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.

1954716#14662
1984178#14960
17387483#30889
17512567#43562

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 249.29 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.22; 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 · 24818547
Mitochondrial Fusion
Dataset #19 · 24818547