Molecule card · MolClass #34513

49723847

49723847: 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: 49723847Antifungal Pump Inhibitors · compound_name
MolClass ID: 34513
InChIKey: NJCPXRBJOBQJGQ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)C3CCN(CC3)S(=O)(=O)c6ccc5c(CC(C)N5(C(=O)C4CC4))c6
Standard InChI: InChI=1S/C31H38N4O5S/c1-21-19-26-20-28(9-10-29(26)35(21)31(38)24-3-4-24)41(39,40)34-13-11-25(12-14-34)30(37)33-17-15-32(16-18-33)27-7-5-23(6-8-27)22(2)36/h5-10,20-21,24-25H,3-4,11-19H2,1-2H3
Stored Murcko scaffold: S(c1ccc2c(c1)CCN2[CH]C3CC3)N4CCC([CH]N5CCN(c6ccccc6)CC5)CC4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 578.724 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.674; 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 · 49723847