Molecule card · MolClass #32377

57266392

57266392: 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: 57266392Antifungal Pump Inhibitors · compound_name
MolClass ID: 32377
InChIKey: DLSLCVIGWZPBGI-UHFFFAOYSA-N
Canonical SMILES: NNC(=O)CN2N=C(Cc1ccccc1)N(N)C2(=O)
Standard InChI: InChI=1S/C11H14N6O2/c12-14-10(18)7-16-11(19)17(13)9(15-16)6-8-4-2-1-3-5-8/h1-5H,6-7,12-13H2,(H,14,18)
Stored Murcko scaffold: [N]1N=C([N][CH]1)Cc2ccccc2

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.268 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.009; 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 · 57266392