Molecule card · MolClass #40050

16952953

16952953: 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: 16952953Mitochondrial Fusion · compound_name
MolClass ID: 40050
InChIKey: FZLJIRKFWZQKKY-UHFFFAOYSA-N
Canonical SMILES: OC1CCCN(C1)c2ccc(cc2)NC(=O)c3c4ncnc(O)c4(ns3)
Standard InChI: InChI=1S/C17H17N5O3S/c23-12-2-1-7-22(8-12)11-5-3-10(4-6-11)20-17(25)15-13-14(21-26-15)16(24)19-9-18-13/h3-6,9,12,23H,1-2,7-8H2,(H,20,25)(H,18,19,24)
Stored Murcko scaffold: n1cnc2c(nsc2[CH]Nc3ccc(cc3)N4CCCCC4)c1

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.

24779097#30668
852749#46480

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.415 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.545; 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 · 16952953