Structure of molecule 14113

Molecule card · MolClass #14113

2141123

2141123: 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
14113
InChIKey
LDAGKGOCDDGCLY-PEHRDTJFSA-N
Canonical SMILES
COc8ccc(C#Cc1ccc2NC(=O)C7(c2(c1))(C(C(=O)O)C5C(=O)OC(c3ccccc3)C(c4ccccc4)N5C7(c6ccc(cc6)OCCO)))cc8
Standard InChI
InChI=1S/C44H36N2O8/c1-52-32-19-14-27(15-20-32)12-13-28-16-23-35-34(26-28)44(43(51)45-35)36(41(48)49)38-42(50)54-39(30-10-6-3-7-11-30)37(29-8-4-2-5-9-29)46(38)40(44)31-17-21-33(22-18-31)53-25-24-47/h2-11,14-23,26,36-40,47H,24-25H2,1H3,(H,45,51)(H,48,49)/t36-,37-,38-,39+,40+,44-/m0/s1
Stored Murcko scaffold
C(#Cc1ccc2N[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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
134.63 Ų
CDK 2.12 · 2026-08-19
Molecular weight
720.767 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.67
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 · 2141123