Molecule card · MolClass #51154

17406615

17406615: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17406615Mitochondrial Fusion · compound_name
MolClass ID: 51154
InChIKey: BVRUNVGNJWKGFA-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c(c(C)c1)c2noc(C(=O)OC(C)(C)C)c2(C(=O)OC(C)(C)C)
Standard InChI: InChI=1S/C22H29NO5/c1-12-10-13(2)15(14(3)11-12)17-16(19(24)26-21(4,5)6)18(28-23-17)20(25)27-22(7,8)9/h10-11H,1-9H3
Stored Murcko scaffold: n1occc1-c2ccccc2

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.

1953726#18027
24817426#32631
26659446#32783
22404704#34911
4241238#41982
24817421#43838
14738006#46274
4249733#46300
24821709#47320
CD 05753#80386
RF 00040#80595
CCN(CC)CCNC(=O)c1c(C)onc1c1c(Cl)cccc1Cl#154394
Cc1onc(c1C(=O)OCC(F)(F)F)c1c(Cl)cccc1Cl#154411

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.316; 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 · 17406615