Molecule card · MolClass #26450

49647492

49647492: 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: 49647492Antifungal Pump Inhibitors · compound_name
MolClass ID: 26450
InChIKey: OYMWESKOJUUSJH-PMDVUHRTSA-N
Canonical SMILES: CC1=CN(C(=O)NC1(=O))C2OCC(O)C2(CO)
Standard InChI: InChI=1S/C10H14N2O5/c1-5-2-12(10(16)11-8(5)15)9-6(3-13)7(14)4-17-9/h2,6-7,9,13-14H,3-4H2,1H3,(H,11,15,16)/t6-,7+,9?/m0/s1
Stored Murcko scaffold: O1CCCC1N2C=C[CH]N[CH]2

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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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 242.229 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.498; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 49647492