Molecule card · MolClass #13168

1388347

1388347: 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: 864952Mitochondrial Fusion · compound_name
MolClass ID: 13168
InChIKey: RFXDMILSJZCTDQ-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C2C(N)c3ccccc3(NC2(C1)))
Standard InChI: InChI=1S/C15H16N2O/c1-15(2)7-11-13(12(18)8-15)14(16)9-5-3-4-6-10(9)17-11/h3-6H,7-8H2,1-2H3,(H2,16,17)
Stored Murcko scaffold: n1c2ccccc2cc3[CH]CCCc13

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.

1539897#13159
1918467#13175
1918716#13239
1918745#13240
1173064#13389
1920014#13435
14725006#41114
24836677#43311

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 240.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.537; 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.

Xenopus Actin Polymerization
Dataset #12 · 1388347
Mitochondrial Fusion
Dataset #19 · 864952