Molecule card · MolClass #48038

4245376

4245376: 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: 4245376Mitochondrial Fusion · compound_name
MolClass ID: 48038
InChIKey: HQSQFZUCRQFSSR-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)c4nc5NC(C)=C(C(N)=O)C(c2ccc3OCOc3(c2))n5(n4)
Standard InChI: InChI=1S/C21H19N5O3/c1-11-4-3-5-14(8-11)20-24-21-23-12(2)17(19(22)27)18(26(21)25-20)13-6-7-15-16(9-13)29-10-28-15/h3-9,18H,10H2,1-2H3,(H2,22,27)(H,23,24,25)
Stored Murcko scaffold: n1c(nn2c1NC=CC2c3ccc4OCOc4c3)-c5ccccc5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.639; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 4245376