Molecule card · MolClass #30801

14733145

14733145: 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: 14733145Antifungal Pump Inhibitors · compound_name
MolClass ID: 30801
InChIKey: PATWHCYAIXMPCW-UHFFFAOYSA-N
Canonical SMILES: CC(NC(=O)CN2C(=O)Nc1ccsc1C2(=O))C45(CC3CC(CC(C3)C4)C5)
Standard InChI: InChI=1S/C20H25N3O3S/c1-11(20-7-12-4-13(8-20)6-14(5-12)9-20)21-16(24)10-23-18(25)17-15(2-3-27-17)22-19(23)26/h2-3,11-14H,4-10H2,1H3,(H,21,24)(H,22,26)
Stored Murcko scaffold: s1ccc2N[CH]N([CH]c12)C[CH]NCC34CC5CC(CC(C5)C3)C4

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.152; 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 · 14733145