Structure of molecule 14235

Molecule card · MolClass #14235

2142617

2142617: 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
14235
InChIKey
JXIDUUHGVYBOMR-TYQBPUOWSA-N
Canonical SMILES
COCCOC(=O)N3C(=O)C%10(c2cc(C#Cc1ccc(cc1)OC)ccc23)(C(C(=O)N4CCc5cc(OC)c(cc5(C4))OC)C8C(=O)OC(c6ccccc6)C(c7ccccc7)N8C%10(c9ccccc9(OCCO)))
Standard InChI
InChI=1S/C59H55N3O12/c1-68-31-32-73-58(67)61-46-26-23-38(20-19-37-21-24-43(69-2)25-22-37)33-45(46)59(57(61)66)50(55(64)60-28-27-41-34-48(70-3)49(71-4)35-42(41)36-60)52-56(65)74-53(40-15-9-6-10-16-40)51(39-13-7-5-8-14-39)62(52)54(59)44-17-11-12-18-47(44)72-30-29-63/h5-18,21-26,33-35,50-54,63H,27-32,36H2,1-4H3/t50-,51-,52-,53+,54+,59-/m1/s1
Stored Murcko scaffold
C(#Cc1ccc2[N][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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
16
CDK 2.12 · 2026-08-19
Topological polar surface area
162.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
998.083 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.713
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 · 2142617