Structure of molecule 18548

Molecule card · MolClass #18548

2143353

2143353: 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
18548
InChIKey
QLHRVGQCDGGFTI-FYCVQALASA-N
Canonical SMILES
COCCOC(=O)N2C(=O)C8(c1cc(C#CCC(C(=O)OC)C(=O)OC)ccc12)(C(C(=O)N3CCCCCCC3)C6C(=O)OC(c4ccccc4)C(c5ccccc5)N6C8(c7ccc(cc7)OCCO))
Standard InChI
InChI=1S/C54H57N3O13/c1-65-32-33-69-53(64)56-42-27-22-35(16-15-21-40(49(60)66-2)50(61)67-3)34-41(42)54(52(56)63)43(48(59)55-28-13-5-4-6-14-29-55)45-51(62)70-46(37-19-11-8-12-20-37)44(36-17-9-7-10-18-36)57(45)47(54)38-23-25-39(26-24-38)68-31-30-58/h7-12,17-20,22-27,34,40,43-47,58H,4-6,13-14,21,28-33H2,1-3H3/t43-,44-,45-,46+,47+,54-/m0/s1
Stored Murcko scaffold
[N]1[CH]C2(c3ccccc13)C([CH]N4CCCCCCC4)C5[CH]OC(c6ccccc6)C(c7ccccc7)N5C2c8ccccc8

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
15
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
18
CDK 2.12 · 2026-08-19
Topological polar surface area
187.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
956.045 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.511
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 · 2143353