Molecule card · MolClass #35489

856809

856809: 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: 856809Antifungal Pump Inhibitors · compound_name
MolClass ID: 35489
InChIKey: ZBWBWFYKMWYFSN-UHFFFAOYSA-N
Canonical SMILES: CN(C)S(=O)(=O)Nc1ccc(NS(=O)(=O)N(C)C)c(c1)S(=O)(=O)c2ccccc2
Standard InChI: InChI=1S/C16H22N4O6S3/c1-19(2)28(23,24)17-13-10-11-15(18-29(25,26)20(3)4)16(12-13)27(21,22)14-8-6-5-7-9-14/h5-12,17-18H,1-4H3
Stored Murcko scaffold: S(c1ccccc1)c2ccccc2

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.

Dapsone#1372
77-46-3#2682
1135-14-4#2695
80-07-9#2704
21229-99-2#2795
844-26-8#2937
97-18-7#3017
116505-02-3#3221
96-69-5#4351
130040-14-1#4845
54818-87-0#5294
139-65-1#5434
565-20-8#5630
116-29-0#5691
83504-80-7#6087
97-24-5#6125
80-09-1#6430
4568-36-9#7097
101-59-7#8142
952-97-6#8313

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 158.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.568 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.468; 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 · 856809