Molecule card · MolClass #33189

17431627

17431627: 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: 17431627Antifungal Pump Inhibitors · compound_name
MolClass ID: 33189
InChIKey: OVIBMPSBOYHXAT-ZZEZOPTASA-N
Canonical SMILES: CC(=O)N2C(=O)C(c1ccccc12)=C5C(=O)N(C3=C(C)N(C)N(C3(=O))c4ccccc4)C(=S)S5
Standard InChI: InChI=1S/C24H18N4O4S2/c1-13-19(22(31)28(25(13)3)15-9-5-4-6-10-15)27-23(32)20(34-24(27)33)18-16-11-7-8-12-17(16)26(14(2)29)21(18)30/h4-12H,1-3H3/b20-18-
Stored Murcko scaffold: [N]1[CH]C(=C2S[CH]N([CH]2)C3=CNN([CH]3)c4ccccc4)c5ccccc15

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.557 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.933; 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 · 17431627