Molecule card · MolClass #25664

855721

855721: 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: 855721Antifungal Pump Inhibitors · compound_name
MolClass ID: 25664
InChIKey: Not recorded
Canonical SMILES: CC(C)CC6C(=O)N1CCCC1C7(O)(OC(NC(=O)C3C=C2c5cccc4[nH]c(c(CC2N(C)C3)c45)Br)(C(C)C)C(=O)N67)
Standard InChI: null
Stored Murcko scaffold: O1C([CH]N2C[CH]N3CCCC3C12)N[CH]C4C=C5c6cccc7[nH]cc(c76)CC5NC4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 654.595 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.791; 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 · 855721