Molecule card · MolClass #33113

14738585

14738585: 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: 14738585Antifungal Pump Inhibitors · compound_name
14738585Mitochondrial Fusion · compound_name
MolClass ID: 33113
InChIKey: RQMWBTWRTLMLKX-UHFFFAOYSA-N
Canonical SMILES: Oc2c(ccc3c1C(=O)N4CCCCCC4(=Nc1sc23))Br
Standard InChI: InChI=1S/C15H13BrN2O2S/c16-9-6-5-8-11-14(21-13(8)12(9)19)17-10-4-2-1-3-7-18(10)15(11)20/h5-6,19H,1-4,7H2
Stored Murcko scaffold: N=1c2sc3ccccc3c2[CH]N4C1CCCCC4

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.

1155755#16115
Oc1cccc2c1sc1N=C3CCCCCN3C(=O)c12#151233
CC(C)(C)NCC(O)COc1c(Br)ccc2c1sc1N=C3CCCCCN3C(=O)c12#151538

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.246 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.159; 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 · 14738585
Mitochondrial Fusion
Dataset #19 · 14738585