Molecule card · MolClass #32382

7977053

7977053: 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: 7977053Antifungal Pump Inhibitors · compound_name
MolClass ID: 32382
InChIKey: RDPOMNCUEIAHHP-UHFFFAOYSA-N
Canonical SMILES: CCCCOC(=O)Nc1nc(CC(=O)OCC)cs1
Standard InChI: InChI=1S/C12H18N2O4S/c1-3-5-6-18-12(16)14-11-13-9(8-19-11)7-10(15)17-4-2/h8H,3-7H2,1-2H3,(H,13,14,16)
Stored Murcko scaffold: n1cscc1

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.

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842568#28996
22414167#29043
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24820493#29731

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.864; 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 · 7977053