Molecule card · MolClass #30467

56319019

56319019: 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: 56319019Antifungal Pump Inhibitors · compound_name
MolClass ID: 30467
InChIKey: QNSDGLBZOFQHCJ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C=3C(C)NC(=O)NC=3(COC(=O)C1CC(=O)N(C1)c2ccc(C)cc2)
Standard InChI: InChI=1S/C21H25N3O6/c1-4-29-20(27)18-13(3)22-21(28)23-16(18)11-30-19(26)14-9-17(25)24(10-14)15-7-5-12(2)6-8-15/h5-8,13-14H,4,9-11H2,1-3H3,(H2,22,23,28)
Stored Murcko scaffold: O([CH]C1C[CH]N(c2ccccc2)C1)CC3=CCN[CH]N3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.85; 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 · 56319019