Molecule card · MolClass #32057

848237

848237: 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: 848237Antifungal Pump Inhibitors · compound_name
MolClass ID: 32057
InChIKey: VXKQOLSLWBQYHW-UHFFFAOYSA-N
Canonical SMILES: CC1=NN(C(N)=S)C(O)=C1C(C(C#N)C#N)c2ccccc2
Standard InChI: InChI=1S/C15H13N5OS/c1-9-12(14(21)20(19-9)15(18)22)13(11(7-16)8-17)10-5-3-2-4-6-10/h2-6,11,13,21H,1H3,(H2,18,22)
Stored Murcko scaffold: [N]1N=CC(=C1)Cc2ccccc2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.278; 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 · 848237