Structure of molecule 39250

Molecule card · MolClass #39250

17514003

17514003: 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
17514003Mitochondrial Fusion · compound_name
MolClass ID
39250
InChIKey
CIEPJQVBYARERO-REXMHCTCSA-N
Canonical SMILES
Cc1ccc2NC(=O)C6(c2(c1))(C(C(=O)c3ccccc3)C(c4cccc(c4)[N+](=O)[O-])C5CSCN56)
Standard InChI
InChI=1S/C27H23N3O4S/c1-16-10-11-21-20(12-16)27(26(32)28-21)24(25(31)17-6-3-2-4-7-17)23(22-14-35-15-29(22)27)18-8-5-9-19(13-18)30(33)34/h2-13,22-24H,14-15H2,1H3,(H,28,32)/t22?,23?,24?,27-/m1/s1
Stored Murcko scaffold
S1CN2C(C1)C(c3ccccc3)C([CH]c4ccccc4)C52[CH]Nc6ccccc65

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
117.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
485.556 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.131
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 17514003