Molecule card · MolClass #26396

7975699

7975699: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 7975699Antifungal Pump Inhibitors · compound_name
7975699Mitochondrial Fusion · compound_name
MolClass ID: 26396
InChIKey: ANZAZFFINQEQTC-UHFFFAOYSA-N
Canonical SMILES: CCNc1nc(C)c2C=C(C(=O)N(CC)c2(n1))Br
Standard InChI: InChI=1S/C12H15BrN4O/c1-4-14-12-15-7(3)8-6-9(13)11(18)17(5-2)10(8)16-12/h6H,4-5H2,1-3H3,(H,14,15,16)
Stored Murcko scaffold: n1cnc2ncccc2c1

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.

4242886#28840
24823052#31446
26658062#32730
22414525#34813
22412024#38311
24797548#39446
17409060#40051

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.178 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.108; 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 · 7975699
Mitochondrial Fusion
Dataset #19 · 7975699