Molecule card · MolClass #8924

50-76-0

50-76-0: 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: 8924
InChIKey: RJURFGZVJUQBHK-CIZVLEEUSA-N
Canonical SMILES: CC(C)C6NC(=O)C(NC(=O)c3ccc(C)c4OC5=C(C)C(=O)C(N)=C(C(=O)NC1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2(C(=O)C(NC1(=O))C(C)C))C5(=Nc34))C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCN7(C6(=O))
Standard InChI: InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34+,36+,37+,42+,43+,44+,45+,48-,49+/m1/s1
Stored Murcko scaffold: [N]1[CH]C[N][CH]C2N([CH]CN[CH]C(N[CH]c3cccc4Oc5cccc([CH]NC6[CH]NC[CH]N7CCCC7[CH][N]C[CH][N]C[CH]OC6)c5N=c43)CO[CH]C1)CCC2

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: 27; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 355.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1255.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.713; 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.

Ames Categorization
Dataset #6 · 50-76-0