Molecule card · MolClass #31117

849654

849654: 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: 849654Antifungal Pump Inhibitors · compound_name
MolClass ID: 31117
InChIKey: JHMKMQFKWGEFCT-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CC1=CC(C)(CC(=O)OCC)C(C#N)(C#N)C(N)=C1(C#N)
Standard InChI: InChI=1S/C18H20N4O4/c1-4-25-14(23)6-12-7-17(3,8-15(24)26-5-2)18(10-20,11-21)16(22)13(12)9-19/h7H,4-6,8,22H2,1-3H3
Stored Murcko scaffold: C=1C=CCCC1

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.

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: 149.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.126; 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 · 849654