Structure of molecule 14229

Molecule card · MolClass #14229

2142905

2142905: 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
14229
InChIKey
PWNIFDRRBARLRL-VBDDDCDZSA-N
Canonical SMILES
C=CCNC(=O)C8C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccc(O)cc4)C78(C(=O)N(C(=O)OCCOC)c6ccc(C#Cc5ccc(cc5)OC)cc67)
Standard InChI
InChI=1S/C49H43N3O9/c1-4-27-50-45(54)40-42-46(55)61-43(34-13-9-6-10-14-34)41(33-11-7-5-8-12-33)52(42)44(35-20-22-36(53)23-21-35)49(40)38-30-32(16-15-31-17-24-37(59-3)25-18-31)19-26-39(38)51(47(49)56)48(57)60-29-28-58-2/h4-14,17-26,30,40-44,53H,1,27-29H2,2-3H3,(H,50,54)/t40-,41-,42-,43+,44+,49-/m1/s1
Stored Murcko scaffold
C(#Cc1ccc2[N][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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
143.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
817.882 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.456
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 · 2142905