Structure of molecule 40028

Molecule card · MolClass #40028

14730572

14730572: 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
14730572Mitochondrial Fusion · compound_name
MolClass ID
40028
InChIKey
PUWNHFGDUCAPND-UHFFFAOYSA-N
Canonical SMILES
CC1(C)(CC(=O)c4c(C1)nc2NC(=O)NC(=O)c2c4(c3ccc(cc3)Br))
Standard InChI
InChI=1S/C19H16BrN3O3/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(20)6-4-9)15-16(21-11)22-18(26)23-17(15)25/h3-6H,7-8H2,1-2H3,(H2,21,22,23,25,26)
Stored Murcko scaffold
n1c2N[CH]N[CH]c2c(-c3ccccc3)c4[CH]CCCc14

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
88.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
414.253 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.809
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.

  • Mitochondrial Fusion

    Dataset #19 · 14730572