Molecule card · MolClass #30459

14743488

14743488: 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: 14743488Antifungal Pump Inhibitors · compound_name
14743488Mitochondrial Fusion · compound_name
MolClass ID: 30459
InChIKey: ODXMXNAZUSNTCA-UHFFFAOYSA-N
Canonical SMILES: CC(C)Oc1ccc(cc1)C3c4c(C)nn(C2CCOC(C)(C)C2)c4(NC(=O)CS3)
Standard InChI: InChI=1S/C23H31N3O3S/c1-14(2)29-18-8-6-16(7-9-18)21-20-15(3)25-26(22(20)24-19(27)13-30-21)17-10-11-28-23(4,5)12-17/h6-9,14,17,21H,10-13H2,1-5H3,(H,24,27)
Stored Murcko scaffold: n1cc2c(N[CH]CSC2c3ccccc3)n1C4CCOCC4

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.

859819#36322
14742817#37422
14736683#37507

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.577 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.169; 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 · 14743488
Mitochondrial Fusion
Dataset #19 · 14743488