Molecule card · MolClass #34178

57256898

57256898: 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: 57256898Antifungal Pump Inhibitors · compound_name
MolClass ID: 34178
InChIKey: GOXDLFNPACRWKQ-UHFFFAOYSA-N
Canonical SMILES: Cc4c5ccccc5(oc4(C(=O)Nc2ccc3nc(N1CCOCC1)sc3(c2)))
Standard InChI: InChI=1S/C21H19N3O3S/c1-13-15-4-2-3-5-17(15)27-19(13)20(25)22-14-6-7-16-18(12-14)28-21(23-16)24-8-10-26-11-9-24/h2-7,12H,8-11H2,1H3,(H,22,25)
Stored Murcko scaffold: n1c2ccc(cc2sc1N3CCOCC3)N[CH]c4oc5ccccc5c4

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: 5; 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: 95.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.068; 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 · 57256898