Molecule card · MolClass #35462

864836

864836: 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: 864836Antifungal Pump Inhibitors · compound_name
MolClass ID: 35462
InChIKey: URUMLZJNPIFBDQ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C4N=C(Nc2ccc(C)cc2)NC3=NC(C)=CC(=O)N34
Standard InChI: InChI=1S/C21H21N5O2/c1-13-4-8-16(9-5-13)23-20-24-19(15-6-10-17(28-3)11-7-15)26-18(27)12-14(2)22-21(26)25-20/h4-12,19H,1-3H3,(H2,22,23,24,25)
Stored Murcko scaffold: N=1C=C[CH]N2C1NC(=NC2c3ccccc3)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.

866060#40785
865325#41737
866113#43096

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.639; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 864836