Structure of molecule 18531

Molecule card · MolClass #18531

2143317

2143317: 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
18531
InChIKey
GHYTUOKGLRFOAO-NZAUCNNQSA-N
Canonical SMILES
COCCOC(=O)N2C(=O)C8(c1cc(C#CCCO)ccc12)(C(C(=O)NCC(O)c3ccccc3)C6C(=O)OC(c4ccccc4)C(c5ccccc5)N6C8(c7ccc(cc7)OCCO))
Standard InChI
InChI=1S/C51H49N3O11/c1-62-29-30-64-50(61)53-40-25-20-33(13-11-12-26-55)31-39(40)51(49(53)60)42(47(58)52-32-41(57)34-14-5-2-6-15-34)44-48(59)65-45(36-18-9-4-10-19-36)43(35-16-7-3-8-17-35)54(44)46(51)37-21-23-38(24-22-37)63-28-27-56/h2-10,14-25,31,41-46,55-57H,12,26-30,32H2,1H3,(H,52,58)/t41-,42-,43-,44-,45+,46+,51-/m0/s1
Stored Murcko scaffold
[N]1[CH]C2(c3ccccc13)C([CH]NCCc4ccccc4)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
13
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
17
CDK 2.12 · 2026-08-19
Topological polar surface area
184.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
879.95 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.049
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 2143317