Molecule card · MolClass #33062

4247596

4247596: 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: 4247596Antifungal Pump Inhibitors · compound_name
MolClass ID: 33062
InChIKey: LRPUGRUADGIQIL-PFONDFGASA-N
Canonical SMILES: CCCCC(=O)N=C2N(C)c1ccc(cc1S2)S(C)(=O)=O
Standard InChI: InChI=1S/C14H18N2O3S2/c1-4-5-6-13(17)15-14-16(2)11-8-7-10(21(3,18)19)9-12(11)20-14/h7-9H,4-6H2,1-3H3/b15-14-
Stored Murcko scaffold: S1[CH]Nc2ccccc12

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.

14448-67-0#4722
14448-67-0#8977
1893668#9597
1116313#12708
1921385#16640
2068302#17199
1639457#18207
3020939#18462
7970675#29280
24820606#29738
7969588#33759
7969670#38327
24782694#39101
24782693#40526
24829116#41736
7969523#44232
7970009#45748
7970504#46015
7971013#46295
14735346#46477

View all molecules with this 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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.398; 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 · 4247596