Molecule card · MolClass #14176

2141768

2141768: 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

MolClass ID: 14176
InChIKey: MPGGYALRQFNNSP-ZSRDLQDUSA-N
Canonical SMILES: COc9ccc(C#Cc1ccc2NC(=O)C8(c2(c1))(C(C(=O)N3CCCCCCC3)C6C(=O)OC(c4ccccc4)C(c5ccccc5)N6C8(c7ccc(O)cc7)))cc9
Standard InChI: InChI=1S/C49H45N3O6/c1-57-38-26-19-32(20-27-38)17-18-33-21-28-40-39(31-33)49(48(56)50-40)41(46(54)51-29-11-3-2-4-12-30-51)43-47(55)58-44(35-15-9-6-10-16-35)42(34-13-7-5-8-14-34)52(43)45(49)36-22-24-37(53)25-23-36/h5-10,13-16,19-28,31,41-45,53H,2-4,11-12,29-30H2,1H3,(H,50,56)/t41-,42-,43-,44+,45+,49-/m0/s1
Stored Murcko scaffold: C(#Cc1ccc2N[CH]C3(c2c1)C([CH]N4CCCCCCC4)C5[CH]OC(c6ccccc6)C(c7ccccc7)N5C3c8ccccc8)c9ccccc9

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.

2141152#14118
2141416#14145
2141328#14157
2141680#14167

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 771.9 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.781; 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.

Auto-fluorescence Prediction
Dataset #13 · 2141768