Molecule card · MolClass #33995

24840820

24840820: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24840820Antifungal Pump Inhibitors · compound_name
MolClass ID: 33995
InChIKey: VERARRQMOABPGS-UHFFFAOYSA-N
Canonical SMILES: CN5C(=O)N(CC(=O)OCc1ccccc1)C(=O)c3c5(nc2N(CCCn23)C4CCCCC4)
Standard InChI: InChI=1S/C24H29N5O4/c1-26-21-20(28-14-8-13-27(23(28)25-21)18-11-6-3-7-12-18)22(31)29(24(26)32)15-19(30)33-16-17-9-4-2-5-10-17/h2,4-5,9-10,18H,3,6-8,11-16H2,1H3
Stored Murcko scaffold: [N]1[CH]N([CH]c2c1nc3n2CCCN3C4CCCCC4)C[CH]OCc5ccccc5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.519 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.087; 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 · 24840820