Molecule card · MolClass #31034

85274040

85274040: 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: 85274040Antifungal Pump Inhibitors · compound_name
MolClass ID: 31034
InChIKey: SYJIYDVIPHCYRU-KYFSNAEOSA-N
Canonical SMILES: CCN(CC2NC(Cc1ccccc1)(C(=O)OC)C3C(=O)N(C)C(=O)C23)C(C)=O
Standard InChI: InChI=1S/C21H27N3O5/c1-5-24(13(2)25)12-15-16-17(19(27)23(3)18(16)26)21(22-15,20(28)29-4)11-14-9-7-6-8-10-14/h6-10,15-17,22H,5,11-12H2,1-4H3/t15-,16+,17-,21-/m1/s1
Stored Murcko scaffold: [N]1[CH]C2CNC(Cc3ccccc3)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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.221; 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 · 85274040