Molecule card · MolClass #34834

26669861

26669861: 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: 26669861Antifungal Pump Inhibitors · compound_name
MolClass ID: 34834
InChIKey: JODKBRPGLNYBDM-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)n5c2ccc(c[n+]2c(C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4)c5[S-])C(N)=O
Standard InChI: InChI=1S/C26H25N5O6S2/c1-36-20-4-2-3-19(15-20)31-22-10-5-17(24(27)32)16-30(22)23(26(31)38)25(33)28-18-6-8-21(9-7-18)39(34,35)29-11-13-37-14-12-29/h2-10,15-16H,11-14H2,1H3,(H3-,27,28,32,33,38)
Stored Murcko scaffold: O1CCN(Sc2ccc(cc2)N[CH]c3cn(-c4ccccc4)c5cccc[n+]35)CC1

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 567.64 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.136; 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 · 26669861