Structure of molecule 14160

Molecule card · MolClass #14160

2141553

2141553: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
14160
InChIKey
BYPZRYIYWNGHGD-FNPOHITPSA-N
Canonical SMILES
OCCOc1ccc(cc1)C8N9C(c2ccccc2)C(OC(=O)C9(C(C(=O)N3CCN(CC3)c4ncccn4)C78(C(=O)Nc6ccc(C#CC5(O)(CCCCCC5))cc67)))c%10ccccc%10
Standard InChI
InChI=1S/C52H52N6O7/c59-32-33-64-39-19-17-38(18-20-39)46-52(40-34-35(16-21-41(40)55-49(52)62)22-25-51(63)23-9-1-2-10-24-51)42(47(60)56-28-30-57(31-29-56)50-53-26-11-27-54-50)44-48(61)65-45(37-14-7-4-8-15-37)43(58(44)46)36-12-5-3-6-13-36/h3-8,11-21,26-27,34,42-46,59,63H,1-2,9-10,23-24,28-33H2,(H,55,62)/t42-,43-,44-,45+,46+,52-/m0/s1
Stored Murcko scaffold
C(#CC1CCCCCC1)c2ccc3N[CH]C4(c3c2)C([CH]N5CCN(c6ncccn6)CC5)C7[CH]OC(c8ccccc8)C(c9ccccc9)N7C4c%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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
157.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
873.007 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.452
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 · 2141553