Molecule card · MolClass #28393

4265078

4265078: 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: 4265078Antifungal Pump Inhibitors · compound_name
4265078Mitochondrial Fusion · compound_name
MolClass ID: 28393
InChIKey: BSANPMWTBSSPPB-UHFFFAOYSA-N
Canonical SMILES: CCN3C(=O)C(O)(C1COC(C)(C)CC1(=O))c2cc(ccc23)Br
Standard InChI: InChI=1S/C17H20BrNO4/c1-4-19-13-6-5-10(18)7-11(13)17(22,15(19)21)12-9-23-16(2,3)8-14(12)20/h5-7,12,22H,4,8-9H2,1-3H3
Stored Murcko scaffold: [N]1[CH]C(c2ccccc12)C3[CH]CCOC3

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.

24802308#38184
24807462#40422
14727159#41358

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.249 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.657; 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 · 4265078
Mitochondrial Fusion
Dataset #19 · 4265078