Molecule card · MolClass #26243

49648383

49648383: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 49648383Antifungal Pump Inhibitors · compound_name
MolClass ID: 26243
InChIKey: UVNWTNTUOQLBEF-QBXMZGFDSA-N
Canonical SMILES: CN4C(=O)C5CC6(c1ccccc1N(OOSc2ccccc2)C6(N5(C(=O)C4(Cc3ccccc3))))Br
Standard InChI: InChI=1S/C27H24BrN3O4S/c1-29-22(16-18-10-4-2-5-11-18)25(33)30-23(24(29)32)17-27(28)20-14-8-9-15-21(20)31(26(27)30)34-35-36-19-12-6-3-7-13-19/h2-15,22-23,26H,16-17H2,1H3/t22-,23?,26+,27+/m0/s1
Stored Murcko scaffold: [N]1[CH]C2N([CH]C1Cc3ccccc3)C4N(OOSc5ccccc5)c6ccccc6C4C2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 566.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.886; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 49648383