Molecule card · MolClass #14200

2141571

2141571: 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: 14200
InChIKey: MGFKQBVEOAZMQK-NEXMHZLLSA-N
Canonical SMILES: OCCOc1ccc(cc1)C7N8C(c2ccccc2)C(OC(=O)C8(C(C(=O)NCC(O)c3ccccc3)C67(C(=O)Nc5ccc(C#CC4=CCCCC4)cc56)))c9ccccc9
Standard InChI: InChI=1S/C51H47N3O7/c55-29-30-60-39-26-24-38(25-27-39)47-51(40-31-34(23-28-41(40)53-50(51)59)22-21-33-13-5-1-6-14-33)43(48(57)52-32-42(56)35-15-7-2-8-16-35)45-49(58)61-46(37-19-11-4-12-20-37)44(54(45)47)36-17-9-3-10-18-36/h2-4,7-13,15-20,23-28,31,42-47,55-56H,1,5-6,14,29-30,32H2,(H,52,57)(H,53,59)/t42-,43-,44-,45-,46+,47+,51-/m0/s1
Stored Murcko scaffold: C(#CC1=CCCCC1)c2ccc3N[CH]C4(c3c2)C([CH]NCCc5ccccc5)C6[CH]OC(c7ccccc7)C(c8ccccc8)N6C4c9ccccc9

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.

2141219#14201

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 813.937 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.15; 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 · 2141571