Structure of molecule 14220

Molecule card · MolClass #14220

2141965

2141965: 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
14220
InChIKey
QRFGFKSRQGZDPR-MSNANDQBSA-N
Canonical SMILES
COCCOC(=O)N3c2ccc(C#Cc1ccc(cc1)OC)cc2C8(C3(=O))(C(C(N)=O)C6C(=O)OC(c4ccccc4)C(c5ccccc5)N6C8(c7ccc(cc7)OCCO))
Standard InChI
InChI=1S/C48H43N3O10/c1-57-27-28-60-47(56)50-38-24-17-31(14-13-30-15-20-35(58-2)21-16-30)29-37(38)48(46(50)55)39(44(49)53)41-45(54)61-42(33-11-7-4-8-12-33)40(32-9-5-3-6-10-32)51(41)43(48)34-18-22-36(23-19-34)59-26-25-52/h3-12,15-24,29,39-43,52H,25-28H2,1-2H3,(H2,49,53)/t39-,40-,41-,42+,43+,48-/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
167.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
821.871 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.935
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 · 2141965