Molecule card · MolClass #34200

56316005

56316005: 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: 56316005Antifungal Pump Inhibitors · compound_name
MolClass ID: 34200
InChIKey: BKWLHWOGAUNEIW-QGOAFFKASA-N
Canonical SMILES: COc1ccc(cc1)NC(=O)CN(C)C(=O)C=Cc3cn(nc3(c2ccc(C)cc2))c4ccccc4
Standard InChI: InChI=1S/C29H28N4O3/c1-21-9-11-22(12-10-21)29-23(19-33(31-29)25-7-5-4-6-8-25)13-18-28(35)32(2)20-27(34)30-24-14-16-26(36-3)17-15-24/h4-19H,20H2,1-3H3,(H,30,34)/b18-13+
Stored Murcko scaffold: [N]([CH]C=Cc1cn(nc1-c2ccccc2)-c3ccccc3)C[CH]Nc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.559 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.848; 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 · 56316005