Molecule card · MolClass #34176

49817460

49817460: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 49817460Antifungal Pump Inhibitors · compound_name
MolClass ID: 34176
InChIKey: OXRRXNQUKCJPMA-UHFFFAOYSA-O
Canonical SMILES: Cc1ccccc1C(=O)Nc2cc[n+](cc2)c4nc5ccccc5(nc4([N-]S(=O)(=O)c3ccccc3))
Standard InChI: InChI=1S/C27H20N5O3S/c1-19-9-5-6-12-22(19)27(33)28-20-15-17-32(18-16-20)26-25(29-23-13-7-8-14-24(23)30-26)31-36(34,35)21-10-3-2-4-11-21/h2-18H,1H3/q-1/p+1
Stored Murcko scaffold: n1c([N-]Sc2ccccc2)c(nc3ccccc13)-[n+]4ccc(cc4)N[CH]c5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.554 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.817; 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 · 49817460