Structure of molecule 18527

Molecule card · MolClass #18527

2142065

2142065: 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
18527
InChIKey
RGVMPEAPGDOWBX-MJPOSUMMSA-N
Canonical SMILES
C=CCNC(=O)C7C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccc(cc4)OCCO)C67(C(=O)N(C(=O)OCCOC)c5ccc(C#CCC(C(=O)OC)C(=O)OC)cc56)
Standard InChI
InChI=1S/C50H49N3O13/c1-5-25-51-44(55)39-41-47(58)66-42(33-16-10-7-11-17-33)40(32-14-8-6-9-15-32)53(41)43(34-20-22-35(23-21-34)64-27-26-54)50(39)37-30-31(13-12-18-36(45(56)62-3)46(57)63-4)19-24-38(37)52(48(50)59)49(60)65-29-28-61-2/h5-11,14-17,19-24,30,36,39-43,54H,1,18,25-29H2,2-4H3,(H,51,55)/t39-,40-,41-,42+,43+,50-/m1/s1
Stored Murcko scaffold
[N]1[CH]C2(c3ccccc13)CC4[CH]OC(c5ccccc5)C(c6ccccc6)N4C2c7ccccc7

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
15
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
20
CDK 2.12 · 2026-08-19
Topological polar surface area
196.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
899.938 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.193
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 · 2142065