Molecule card · MolClass #14164

2141575

2141575: 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: 14164
InChIKey: XJZVBYKZNHGSBX-ZGRNHRAQSA-N
Canonical SMILES: OCCOc1ccc(cc1)C8N9C(c2ccccc2)C(OC(=O)C9(C(C(=O)N3CCN(CC3)c4ncccn4)C78(C(=O)Nc6ccc(C#CC5=CCCCC5)cc67)))c%10ccccc%10
Standard InChI: InChI=1S/C51H48N6O6/c58-31-32-62-39-22-20-38(21-23-39)46-51(40-33-35(19-24-41(40)54-49(51)61)18-17-34-11-4-1-5-12-34)42(47(59)55-27-29-56(30-28-55)50-52-25-10-26-53-50)44-48(60)63-45(37-15-8-3-9-16-37)43(57(44)46)36-13-6-2-7-14-36/h2-3,6-11,13-16,19-26,33,42-46,58H,1,4-5,12,27-32H2,(H,54,61)/t42-,43-,44-,45+,46+,51-/m0/s1
Stored Murcko scaffold: C(#CC1=CCCCC1)c2ccc3N[CH]C4(c3c2)C([CH]N5CCN(c6ncccn6)CC5)C7[CH]OC(c8ccccc8)C(c9ccccc9)N7C4c%10ccccc%10

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 840.965 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.554; 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 · 2141575