Molecule card · MolClass #34649

24809127

24809127: 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: 24809127Antifungal Pump Inhibitors · compound_name
MolClass ID: 34649
InChIKey: SFFBIVCQFQTBRS-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCCN(C(=O)COc1ccccc1)c3nc(CC(=O)Nc2ccc(cc2)Cl)cs3
Standard InChI: InChI=1S/C24H27ClN4O3S/c1-28(2)13-6-14-29(23(31)16-32-21-7-4-3-5-8-21)24-27-20(17-33-24)15-22(30)26-19-11-9-18(25)10-12-19/h3-5,7-12,17H,6,13-16H2,1-2H3,(H,26,30)
Stored Murcko scaffold: [N]([CH]COc1ccccc1)c2nc(cs2)C[CH]Nc3ccccc3

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.016 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.329; 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 · 24809127