Molecule card · MolClass #34282

49726110

49726110: 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: 49726110Antifungal Pump Inhibitors · compound_name
MolClass ID: 34282
InChIKey: AYBFEZFCFPXQTM-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C)c(c1)Cn3nnc2c(O)nc(nc23)C4CCN(CC4)S(=O)(=O)c5ccc(cc5)S(=O)(=O)NC6CC6
Standard InChI: InChI=1S/C27H31N7O5S2/c1-17-3-4-18(2)20(15-17)16-34-26-24(30-32-34)27(35)29-25(28-26)19-11-13-33(14-12-19)41(38,39)23-9-7-22(8-10-23)40(36,37)31-21-5-6-21/h3-4,7-10,15,19,21,31H,5-6,11-14,16H2,1-2H3,(H,28,29,35)
Stored Murcko scaffold: n1nn(c2nc(ncc12)C3CCN(Sc4ccc(SNC5CC5)cc4)CC3)Cc6ccccc6

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 597.712 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.158; 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 · 49726110