Molecule card · MolClass #32908

49713796

49713796: 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: 49713796Antifungal Pump Inhibitors · compound_name
MolClass ID: 32908
InChIKey: ZTHSEDQUMFYXPA-KHVSXCAOSA-N
Canonical SMILES: CN2C(=O)C3C(C=Cc1ccccc1)N4C(=O)CN(CCO)C(=O)C4(C)(C3(C2(=O)))
Standard InChI: InChI=1S/C21H23N3O5/c1-21-17-16(18(27)22(2)19(17)28)14(9-8-13-6-4-3-5-7-13)24(21)15(26)12-23(10-11-25)20(21)29/h3-9,14,16-17,25H,10-12H2,1-2H3/b9-8+/t14-,16+,17-,21-/m1/s1
Stored Murcko scaffold: [N]1[CH]C2C3[CH][N]C[CH]N3C(C=Cc4ccccc4)C2[CH]1

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.961; 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 · 49713796