Molecule card · MolClass #27131

7971020

7971020: 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: 7971020Antifungal Pump Inhibitors · compound_name
MolClass ID: 27131
InChIKey: KJRRYLHOYSAFEI-UHFFFAOYSA-N
Canonical SMILES: C=CCSc2nc(O)c3cnn(c1ccc(C)c(C)c1)c3(n2)
Standard InChI: InChI=1S/C16H16N4OS/c1-4-7-22-16-18-14-13(15(21)19-16)9-17-20(14)12-6-5-10(2)11(3)8-12/h4-6,8-9H,1,7H2,2-3H3,(H,18,19,21)
Stored Murcko scaffold: n1cnc2c(c1)cnn2-c3ccccc3

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.

2068447#14669
1334198#14714
1987554#14995
2061126#16036
26664407#26367
49679355#30749
26664425#32104
24787663#32354
49665439#32418
17516967#33061
4247693#33168
7970969#33669
26664426#33821
24797513#47529
4241300#52212

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.331; 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 · 7971020