Molecule card · MolClass #30778

49648833

49648833: 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: 49648833Antifungal Pump Inhibitors · compound_name
MolClass ID: 30778
InChIKey: ZTPCZSYBHQHGBJ-QRFRQXIXSA-N
Canonical SMILES: COC(=O)C2CC3(c1ccccc1N(C3(N2(C(=O)OC)))S(=O)(=O)c4ccccc4)Br
Standard InChI: InChI=1S/C20H19BrN2O6S/c1-28-17(24)16-12-20(21)14-10-6-7-11-15(14)23(18(20)22(16)19(25)29-2)30(26,27)13-8-4-3-5-9-13/h3-11,16,18H,12H2,1-2H3/t16-,18-,20-/m0/s1
Stored Murcko scaffold: [N]1CCC2c3ccccc3N(Sc4ccccc4)C12

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.578; 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 · 49648833