Molecule card · MolClass #30605

26729790

26729790: 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: 26729790Antifungal Pump Inhibitors · compound_name
MolClass ID: 30605
InChIKey: VFMHBYYFZDIOHQ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N3N=C1c4ccccc4(CCC1C3(c2cccs2))
Standard InChI: InChI=1S/C17H16N2OS/c1-11(20)19-17(15-7-4-10-21-15)14-9-8-12-5-2-3-6-13(12)16(14)18-19/h2-7,10,14,17H,8-9H2,1H3
Stored Murcko scaffold: N=1[N]C(c2sccc2)C3C1c4ccccc4CC3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.132; 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 · 26729790