Structure of molecule 14190

Molecule card · MolClass #14190

2141335

2141335: 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
14190
InChIKey
WOWIUVPMWBOFFG-RXUISWLBSA-N
Canonical SMILES
COc%10ccc(C#Cc1ccc2NC(=O)C9(c2(c1))(C(C(=O)N3CCc4cc(OC)c(cc4(C3))OC)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccccc8(OCCO))))cc%10
Standard InChI
InChI=1S/C55H49N3O9/c1-63-40-23-20-34(21-24-40)18-19-35-22-25-43-42(30-35)55(54(62)56-43)47(52(60)57-27-26-38-31-45(64-2)46(65-3)32-39(38)33-57)49-53(61)67-50(37-14-8-5-9-15-37)48(36-12-6-4-7-13-36)58(49)51(55)41-16-10-11-17-44(41)66-29-28-59/h4-17,20-25,30-32,47-51,59H,26-29,33H2,1-3H3,(H,56,62)/t47-,48-,49-,50+,51+,55-/m1/s1
Stored Murcko scaffold
C(#Cc1ccc2N[CH]C3(c2c1)C([CH]N4Cc5ccccc5CC4)C6[CH]OC(c7ccccc7)C(c8ccccc8)N6C3c9ccccc9)c%10ccccc%10

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
136.1 Ų
CDK 2.12 · 2026-08-19
Molecular weight
895.994 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.72
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 · 2141335