Molecule card · MolClass #34003

49736088

49736088: 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: 49736088Antifungal Pump Inhibitors · compound_name
MolClass ID: 34003
InChIKey: PMBIASQKKYNLFP-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1(C))S(=O)(=O)c3nnn4c2ccccc2c(nc34)N5CCC(CC5)C(N)=O
Standard InChI: InChI=1S/C23H24N6O3S/c1-14-7-8-17(13-15(14)2)33(31,32)23-22-25-21(28-11-9-16(10-12-28)20(24)30)18-5-3-4-6-19(18)29(22)27-26-23/h3-8,13,16H,9-12H2,1-2H3,(H2,24,30)
Stored Murcko scaffold: n1nn2c(nc(c3ccccc32)N4CCCCC4)c1Sc5ccccc5

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.

17515594#43125
17515865#44873

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.722; 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 · 49736088