Molecule card · MolClass #32487

51085828

51085828: 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: 51085828Antifungal Pump Inhibitors · compound_name
MolClass ID: 32487
InChIKey: BBFFYBQIYYWAHS-UHFFFAOYSA-N
Canonical SMILES: COC(=O)N2CCc3c(C#N)c(NC(=O)C1=COCCO1)sc3(C2)
Standard InChI: InChI=1S/C15H15N3O5S/c1-21-15(20)18-3-2-9-10(6-16)14(24-12(9)7-18)17-13(19)11-8-22-4-5-23-11/h8H,2-5,7H2,1H3,(H,17,19)
Stored Murcko scaffold: [N]1Cc2sc(cc2CC1)N[CH]C=3OCCOC3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.015; 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 · 51085828