Molecule card · MolClass #29787

49717524

49717524: 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: 49717524Antifungal Pump Inhibitors · compound_name
MolClass ID: 29787
InChIKey: JXDLLZKJJIQKJX-UHFFFAOYSA-N
Canonical SMILES: CC4CCCC(NC(=O)CNC(N1CC2CC(C1)C3=CC=CC(=O)N3(C2))=S)C4(C)
Standard InChI: InChI=1S/C22H32N4O2S/c1-14-5-3-6-18(15(14)2)24-20(27)10-23-22(29)25-11-16-9-17(13-25)19-7-4-8-21(28)26(19)12-16/h4,7-8,14-18H,3,5-6,9-13H2,1-2H3,(H,23,29)(H,24,27)
Stored Murcko scaffold: C1=C[CH]N2C(=C1)C3CN([CH]NC[CH]NC4CCCCC4)CC(C2)C3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.538; 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 · 49717524