Molecule card · MolClass #35473

862119

862119: 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: 862119Antifungal Pump Inhibitors · compound_name
MolClass ID: 35473
InChIKey: PZBLLGVIBQGNJL-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)CCN3C(=N)C(=CC=2C(=O)N4C=CC=CC4(=NC=23))C(=O)NCc5ccco5
Standard InChI: InChI=1S/C26H23N5O4/c1-34-18-9-7-17(8-10-18)11-13-31-23(27)20(25(32)28-16-19-5-4-14-35-19)15-21-24(31)29-22-6-2-3-12-30(22)26(21)33/h2-10,12,14-15,27H,11,13,16H2,1H3,(H,28,32)
Stored Murcko scaffold: N1=C2C=CC=CN2[CH]C=3C=C([CH]NCc4occc4)[CH]N(C13)CCc5ccccc5

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: 7; 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: 111.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.071; 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 · 862119