Molecule card · MolClass #30184

24779561

24779561: 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: 24779561Antifungal Pump Inhibitors · compound_name
MolClass ID: 30184
InChIKey: MMDMOGHNZUGBGV-UHFFFAOYSA-N
Canonical SMILES: O=C(O)CNC(=O)CC2C(=O)N=C(NNC1=NC(=O)CS1)S2
Standard InChI: InChI=1S/C10H11N5O5S2/c16-5(11-2-7(18)19)1-4-8(20)13-10(22-4)15-14-9-12-6(17)3-21-9/h4H,1-3H2,(H,11,16)(H,18,19)(H,12,14,17)(H,13,15,20)
Stored Murcko scaffold: N=1[CH]CSC1NNC2=N[CH]CS2

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 199.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.357 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.198; 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 · 24779561