Structure of molecule 27619

Molecule card · MolClass #27619

7970117

7970117: 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
7970117Antifungal Pump Inhibitors · compound_name
MolClass ID
27619
InChIKey
OHQFJIAXJIXJMJ-UHFFFAOYSA-N
Canonical SMILES
CCN(C(=O)C2=CN=C1N(C(C)=CS1)C2(=O))c3ccccc3(C)
Standard InChI
InChI=1S/C17H17N3O2S/c1-4-19(14-8-6-5-7-11(14)2)15(21)13-9-18-17-20(16(13)22)12(3)10-23-17/h5-10H,4H2,1-3H3
Stored Murcko scaffold
[N]([CH]C1=CN=C2SC=CN2[CH]1)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.

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
78.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
327.403 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.811
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 · 7970117