Molecule card · MolClass #14247

2141359

2141359: 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: 14247
InChIKey: UKEFKMJMFRIXER-JCHZIMIVSA-N
Canonical SMILES: C=CCNC(=O)C7C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccccc4(OCCO))C67(C(=O)Nc5ccc(C#CCC(C(=O)OC)C(=O)OC)cc56)
Standard InChI: InChI=1S/C46H43N3O10/c1-4-24-47-41(51)36-38-44(54)59-39(30-17-9-6-10-18-30)37(29-15-7-5-8-16-29)49(38)40(31-19-11-12-21-35(31)58-26-25-50)46(36)33-27-28(22-23-34(33)48-45(46)55)14-13-20-32(42(52)56-2)43(53)57-3/h4-12,15-19,21-23,27,32,36-40,50H,1,20,24-26H2,2-3H3,(H,47,51)(H,48,55)/t36-,37-,38-,39+,40+,46-/m1/s1
Stored Murcko scaffold: O1[CH]C2N(C(c3ccccc3)C1c4ccccc4)C(c5ccccc5)C6([CH]Nc7ccccc76)C2

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.

2141689#12043
2141881#12045
2141925#12046
1952544#13820

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 797.849 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.2; 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 · 2141359