Structure of molecule 48091

Molecule card · MolClass #48091

17510410

17510410: 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
17510410Mitochondrial Fusion · compound_name
MolClass ID
48091
InChIKey
SDIBOXSQFZTZIU-BZLHJXTRSA-N
Canonical SMILES
COc1ccc(cc1)NC(=O)c2nn(cc2[N+](=O)[O-])C45(CC3CC(CC(C3)C4)C5)
Standard InChI
InChI=1S/C21H24N4O4/c1-29-17-4-2-16(3-5-17)22-20(26)19-18(25(27)28)12-24(23-19)21-9-13-6-14(10-21)8-15(7-13)11-21/h2-5,12-15H,6-11H2,1H3,(H,22,26)/t13-,14+,15-,21?
Stored Murcko scaffold
n1c(ccn1C23CC4CC(CC(C4)C2)C3)[CH]Nc5ccccc5

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
99.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
396.44 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.496
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 · 17510410