Structure of molecule 18549

Molecule card · MolClass #18549

2142745

2142745: 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
18549
InChIKey
ATNFMTXSWYJRAL-QQOOJDNDSA-N
Canonical SMILES
C=CCNC(=O)C8C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccccc4(OCCO))C78(C(=O)N(C(=O)OCCOC)c6ccc(C#CC5(O)(CCCCCC5))cc67)
Standard InChI
InChI=1S/C51H53N3O10/c1-3-28-52-46(56)41-43-47(57)64-44(36-18-10-7-11-19-36)42(35-16-8-6-9-17-35)54(43)45(37-20-12-13-21-40(37)62-30-29-55)51(41)38-33-34(24-27-50(60)25-14-4-5-15-26-50)22-23-39(38)53(48(51)58)49(59)63-32-31-61-2/h3,6-13,16-23,33,41-45,55,60H,1,4-5,14-15,25-26,28-32H2,2H3,(H,52,56)/t41-,42-,43-,44+,45+,51-/m1/s1
Stored Murcko scaffold
C(#CC1CCCCCC1)c2ccc3[N][CH]C4(c3c2)CC5[CH]OC(c6ccccc6)C(c7ccccc7)N5C4c8ccccc8

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
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
164.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
867.983 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.552
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 · 2142745