Molecule card · MolClass #34134

85149198

85149198: 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: 85149198Antifungal Pump Inhibitors · compound_name
MolClass ID: 34134
InChIKey: SNVZCGFLARAIGC-UHFFFAOYSA-N
Canonical SMILES: NC(=O)C1CCN(CC1)c2nc(cs2)c3ccccc3(F)
Standard InChI: InChI=1S/C15H16FN3OS/c16-12-4-2-1-3-11(12)13-9-21-15(18-13)19-7-5-10(6-8-19)14(17)20/h1-4,9-10H,5-8H2,(H2,17,20)
Stored Murcko scaffold: n1c(csc1N2CCCCC2)-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.

No other molecules currently have this stored scaffold.

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.372 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.536; 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 · 85149198