Molecule card · MolClass #48163

17512078

17512078: 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: 17512078Mitochondrial Fusion · compound_name
MolClass ID: 48163
InChIKey: PSXNBBCJEXZBLZ-LQZAGOQOSA-N
Canonical SMILES: O=C3C4C5CC(C4(C(=O)N3(c1ccc2OCOc2(c1))))C6C(=NOC56)c7ccc(cc7)OCc8ccccc8
Standard InChI: InChI=1S/C30H24N2O6/c33-29-24-20-13-21(25(24)30(34)32(29)18-8-11-22-23(12-18)37-15-36-22)28-26(20)27(31-38-28)17-6-9-19(10-7-17)35-14-16-4-2-1-3-5-16/h1-12,20-21,24-26,28H,13-15H2/t20-,21+,24+,25-,26+,28+/m0/s1
Stored Murcko scaffold: N=1OC2C(C1c3ccc(OCc4ccccc4)cc3)C5CC2C6[CH]N([CH]C65)c7ccc8OCOc8c7

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 508.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.048; 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 · 17512078