Structure of molecule 14232

Molecule card · MolClass #14232

2142973

2142973: 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
14232
InChIKey
BUWNNZFULNSAPD-GRNYQVFQSA-N
Canonical SMILES
COCCOC(=O)N2C(=O)C9(c1cc(C#CCNC(N)=O)ccc12)(C(C(=O)N3CCN(CC3)c4ncccn4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccc(O)cc8))
Standard InChI
InChI=1S/C49H46N8O9/c1-64-28-29-65-48(63)56-37-20-15-31(10-8-21-51-46(50)62)30-36(37)49(45(56)61)38(43(59)54-24-26-55(27-25-54)47-52-22-9-23-53-47)40-44(60)66-41(33-13-6-3-7-14-33)39(32-11-4-2-5-12-32)57(40)42(49)34-16-18-35(58)19-17-34/h2-7,9,11-20,22-23,30,38-42,58H,21,24-29H2,1H3,(H3,50,51,62)/t38-,39-,40-,41+,42+,49-/m1/s1
Stored Murcko scaffold
n1cccnc1N2CCN([CH]C3C4[CH]OC(c5ccccc5)C(c6ccccc6)N4C(c7ccccc7)C83[CH][N]c9ccccc98)CC2

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
17
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
210.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
890.94 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.014
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 · 2142973