Molecule card · MolClass #29079

17510321

17510321: 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: 17510321Antifungal Pump Inhibitors · compound_name
MolClass ID: 29079
InChIKey: JILXMXHTFNYEGT-UHFFFAOYSA-N
Canonical SMILES: CN4C(=O)C(C(=N)NNC(=O)c1ccccc1)C3CC4(C)(Oc2ccccc23)
Standard InChI: InChI=1S/C21H22N4O3/c1-21-12-15(14-10-6-7-11-16(14)28-21)17(20(27)25(21)2)18(22)23-24-19(26)13-8-4-3-5-9-13/h3-11,15,17H,12H2,1-2H3,(H2,22,23)(H,24,26)
Stored Murcko scaffold: [N]1[CH]C([CH]NN[CH]c2ccccc2)C3c4ccccc4OC1C3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.614; 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 · 17510321