Structure of molecule 16050

Molecule card · MolClass #16050

1927154

1927154: 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
17412532Mitochondrial Fusion · compound_name
MolClass ID
16050
InChIKey
KVHMPRDQCUDRKR-UHFFFAOYSA-N
Canonical SMILES
CC1CCCN(C1)C2c3ccccc3(OC(=O)C2[N+](=O)[O-])
Standard InChI
InChI=1S/C15H16N2O4/c1-10-5-4-8-16(9-10)13-11-6-2-3-7-12(11)21-15(18)14(13)17(19)20/h2-3,6-7,10H,4-5,8-9H2,1H3
Stored Murcko scaffold
O1[CH]C=C(c2ccccc12)N3CCCCC3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
63.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
288.299 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.806
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 1927154

  • Mitochondrial Fusion

    Dataset #19 · 17412532