Structure of molecule 14146

Molecule card · MolClass #14146

2141423

2141423: 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
14146
InChIKey
ZABISKKNPZPGLG-ZAEJFRQQSA-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(c8ccc(O)cc8)))cc%10
Standard InChI
InChI=1S/C53H45N3O8/c1-61-40-23-16-32(17-24-40)14-15-33-18-25-42-41(28-33)53(52(60)54-42)45(50(58)55-27-26-37-29-43(62-2)44(63-3)30-38(37)31-55)47-51(59)64-48(35-12-8-5-9-13-35)46(34-10-6-4-7-11-34)56(47)49(53)36-19-21-39(57)22-20-36/h4-13,16-25,28-30,45-49,57H,26-27,31H2,1-3H3,(H,54,60)/t45-,46-,47-,48+,49+,53-/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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
126.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
851.942 g/mol
CDK 2.12 · 2026-08-19
XLogP
8.108
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 · 2141423