Structure of molecule 42975

Molecule card · MolClass #42975

4241657

4241657: 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
4241657Mitochondrial Fusion · compound_name
MolClass ID
42975
InChIKey
APFFQPXYRPBKOY-SWMGYEKMSA-N
Canonical SMILES
Cc4nc5ncnn5(c(O)c4(NC(=O)CC23(CC1CC(CC(C1)C2)C3)))
Standard InChI
InChI=1S/C18H23N5O2/c1-10-15(16(25)23-17(21-10)19-9-20-23)22-14(24)8-18-5-11-2-12(6-18)4-13(3-11)7-18/h9,11-13,25H,2-8H2,1H3,(H,22,24)/t11-,12+,13-,18?
Stored Murcko scaffold
n1cnn2cc(cnc12)N[CH]CC34CC5CC(CC(C5)C3)C4

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
92.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
341.408 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.149
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 · 4241657