Molecule card · MolClass #25630

24783164

24783164: 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: 24783164Antifungal Pump Inhibitors · compound_name
MolClass ID: 25630
InChIKey: ZBQMCTQVNXQEOA-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)C12(N=CNN=C2(N(C)C(=O)N1(C)))
Standard InChI: InChI=1S/C8H12N6O2/c1-9-6(15)8-5(12-11-4-10-8)13(2)7(16)14(8)3/h4H,1-3H3,(H,9,15)(H,10,11)
Stored Murcko scaffold: [N]1[CH][N]C2N=CNN=C12

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 224.22 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.085; 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 · 24783164