Molecule card · MolClass #29469

17505932

17505932: 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: 17505932Antifungal Pump Inhibitors · compound_name
17505932Mitochondrial Fusion · compound_name
MolClass ID: 29469
InChIKey: KDZZAIMEFARHDB-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1ccc(cc1)N2CN(CC)CNC2=S
Standard InChI: InChI=1S/C14H19N3O2S/c1-3-16-9-15-14(20)17(10-16)12-7-5-11(6-8-12)13(18)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,20)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]NCNC2

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.

3025419#15293
ZINC12363527#23485
17506009#27398
14740775#37970
14740774#38276
17505952#38338
17505923#40165
17505926#41386

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.073; 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 · 17505932
Mitochondrial Fusion
Dataset #19 · 17505932