Molecule card · MolClass #45357

17507684

17507684: 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: 17507684Mitochondrial Fusion · compound_name
MolClass ID: 45357
InChIKey: RVMGQMNZHRXHPE-UHFFFAOYSA-N
Canonical SMILES: CC(C)Oc2ccc(cc2(Cc1c(O)nc(N)nc1(O)))C(C)=O
Standard InChI: InChI=1S/C16H19N3O4/c1-8(2)23-13-5-4-10(9(3)20)6-11(13)7-12-14(21)18-16(17)19-15(12)22/h4-6,8H,7H2,1-3H3,(H4,17,18,19,21,22)
Stored Murcko scaffold: n1cncc(c1)Cc2ccccc2

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.

LOPAC 00642#1183
5355-16-8#8001
1526780#17228
22412730#40848
24801931#45436
24802217#47525
17506022#47620
26719882#47788
4259835#47895
17512811#50449
17512042#50506
17507177#50607
S 12164#80677
S 12161#81281

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.714; 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 · 17507684