Molecule card · MolClass #34321

49716324

49716324: 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: 49716324Antifungal Pump Inhibitors · compound_name
MolClass ID: 34321
InChIKey: HOZAXACJMHIHBJ-UHFFFAOYSA-N
Canonical SMILES: CCNC=3c4ccccc4(OC(=O)C=3(NS(=O)(=O)c1ccc(cc1)C2CCCCC2))
Standard InChI: InChI=1S/C23H26N2O4S/c1-2-24-21-19-10-6-7-11-20(19)29-23(26)22(21)25-30(27,28)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h6-7,10-16,24-25H,2-5,8-9H2,1H3
Stored Murcko scaffold: O1[CH]C(=Cc2ccccc12)NSc3ccc(cc3)C4CCCCC4

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: 5; 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: 92.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.387; 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 · 49716324