Molecule card · MolClass #33414

56315128

56315128: 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: 56315128Antifungal Pump Inhibitors · compound_name
MolClass ID: 33414
InChIKey: SMNVBFQENONQGW-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c(C)c(c1(C))S(=O)(=O)N2CCN(CC2)C(=O)C3CSC4(C)(CCC(=O)N34)
Standard InChI: InChI=1S/C22H31N3O4S2/c1-14-12-15(2)17(4)20(16(14)3)31(28,29)24-10-8-23(9-11-24)21(27)18-13-30-22(5)7-6-19(26)25(18)22/h12,18H,6-11,13H2,1-5H3
Stored Murcko scaffold: S(c1ccccc1)N2CCN([CH]C3N4[CH]CCC4SC3)CC2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.632 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.12; 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 · 56315128