Molecule card · MolClass #30292

7975201

7975201: 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: 7975201Antifungal Pump Inhibitors · compound_name
7975201Mitochondrial Fusion · compound_name
MolClass ID: 30292
InChIKey: MNRAXEGMXLANIQ-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c3c(c1)C4=C(C(C)(C)N3(C(=O)CSc2nncn2(C)))SSC4=S
Standard InChI: InChI=1S/C19H20N4OS4/c1-10-6-11(2)15-12(7-10)14-16(27-28-17(14)25)19(3,4)23(15)13(24)8-26-18-21-20-9-22(18)5/h6-7,9H,8H2,1-5H3
Stored Murcko scaffold: n1nc(SC[CH]N2c3ccccc3C=4[CH]SSC4C2)[nH]c1

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.

652977#11005
14724401#37409
7974339#38357

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.653 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.182; 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 · 7975201
Mitochondrial Fusion
Dataset #19 · 7975201