Structure of molecule 18545

Molecule card · MolClass #18545

2143865

2143865: 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
18545
InChIKey
GUVGCFKFIQXQRK-ZGRNHRAQSA-N
Canonical SMILES
C=CCNC(=O)C8C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccccc4(OCCO))C78(C(=O)N(C(=O)OCCOC)c6ccc(C#Cc5ccc(cc5)OC)cc67)
Standard InChI
InChI=1S/C51H47N3O10/c1-4-27-52-47(56)42-44-48(57)64-45(36-15-9-6-10-16-36)43(35-13-7-5-8-14-35)54(44)46(38-17-11-12-18-41(38)62-29-28-55)51(42)39-32-34(20-19-33-21-24-37(61-3)25-22-33)23-26-40(39)53(49(51)58)50(59)63-31-30-60-2/h4-18,21-26,32,42-46,55H,1,27-31H2,2-3H3,(H,52,56)/t42-,43-,44-,45+,46+,51-/m0/s1
Stored Murcko scaffold
C(#Cc1ccc2[N][CH]C3(c2c1)CC4[CH]OC(c5ccccc5)C(c6ccccc6)N4C3c7ccccc7)c8ccccc8

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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
16
CDK 2.12 · 2026-08-19
Topological polar surface area
153.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
861.935 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.068
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 · 2143865