Molecule card · MolClass #7254

74014-51-0

74014-51-0: 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

MolClass ID: 7254
InChIKey: VYWWNRMSAPEJLS-UHFFFAOYSA-N
Canonical SMILES: CCCC(=O)OC1C(C)OC(CC1(C)(OC(=O)CC))OC3C(C)OC(OC2C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(O)C2(OC))C(O)C3N(C)C
Standard InChI: InChI=1S/C42H69NO15/c1-11-16-32(48)55-40-27(6)53-34(23-42(40,7)58-31(47)12-2)56-37-26(5)54-41(36(50)35(37)43(8)9)57-38-28(19-20-44)21-24(3)29(45)18-15-13-14-17-25(4)52-33(49)22-30(46)39(38)51-10/h13-15,18,20,24-30,34-41,45-46,50H,11-12,16-17,19,21-23H2,1-10H3
Stored Murcko scaffold: O1[CH]CCCC(OC2OCC(OC3OCCCC3)CC2)CCCCC=CC=CCC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 206.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 827.997 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.696; 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.

Toxicity Benchmark
Dataset #5 · 74014-51-0