Molecule card · MolClass #33253

22410607

22410607: 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: 22410607Antifungal Pump Inhibitors · compound_name
MolClass ID: 33253
InChIKey: TZCDPJMXJYOUEA-HEHNFIMWSA-N
Canonical SMILES: CCCn1c(O)nnc1SCC(=O)N4N=C2C(CCCC2C4(c3ccc(cc3)OC))=Cc5ccc(cc5)OC
Standard InChI: InChI=1S/C29H33N5O4S/c1-4-16-33-28(36)30-31-29(33)39-18-25(35)34-27(20-10-14-23(38-3)15-11-20)24-7-5-6-21(26(24)32-34)17-19-8-12-22(37-2)13-9-19/h8-15,17,24,27H,4-7,16,18H2,1-3H3,(H,30,36)/b21-17+
Stored Murcko scaffold: n1nc(SC[CH]N2N=C3C(=Cc4ccccc4)CCCC3C2c5ccccc5)[nH]c1

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.671 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.654; 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 · 22410607