Molecule card · MolClass #32120

46500110

46500110: 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: 46500110Antifungal Pump Inhibitors · compound_name
MolClass ID: 32120
InChIKey: RXLBEAPSNRVQLA-HNNXBMFYSA-N
Canonical SMILES: CC#CCN2C(=O)NC(c1ccccc1)C(C(=O)OC)=C2(C)
Standard InChI: InChI=1S/C17H18N2O3/c1-4-5-11-19-12(2)14(16(20)22-3)15(18-17(19)21)13-9-7-6-8-10-13/h6-10,15H,11H2,1-3H3,(H,18,21)/t15-/m0/s1
Stored Murcko scaffold: [N]1C=CC(N[CH]1)c2ccccc2

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.

1774586#17216
24794399#40192
4254617#46621
4245968#47113
4242481#48450
CCOC(=O)C1C(NC(=S)N(C)C=1C)c1ccccc1#152195

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.388; 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 · 46500110