Structure of molecule 30202

Molecule card · MolClass #30202

7977321

7977321: 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
7977321Antifungal Pump Inhibitors · compound_name
7977321Mitochondrial Fusion · compound_name
MolClass ID
30202
InChIKey
CBAFGDYYFZOQOS-UHFFFAOYSA-N
Canonical SMILES
C=CCOC(=O)C3=C(C)N(C)C(=O)NC3(c1cc2OCOc2(cc1Br))
Standard InChI
InChI=1S/C17H17BrN2O5/c1-4-5-23-16(21)14-9(2)20(3)17(22)19-15(14)10-6-12-13(7-11(10)18)25-8-24-12/h4,6-7,15H,1,5,8H2,2-3H3,(H,19,22)
Stored Murcko scaffold
[N]1C=CC(N[CH]1)c2ccc3OCOc3c2

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.

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
77.1 Ų
CDK 2.12 · 2026-08-19
Molecular weight
409.231 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.423
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 · 7977321

  • Mitochondrial Fusion

    Dataset #19 · 7977321