Molecule card · MolClass #14183

3052581

3052581: 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: 14183
InChIKey: NWRSATNXDKVGQS-FECNJBKYSA-N
Canonical SMILES: C=CCOC(=O)C%10C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccc(cc4)OCCOC(=O)C7CC5C(=O)NC(CC(C)C)C(=O)N5C7(c6cccc(c6)OCCO))C9%10(C(=O)Nc8ccccc89)
Standard InChI: InChI=1S/C58H58N4O12/c1-4-27-72-55(67)46-49-56(68)74-50(36-16-9-6-10-17-36)48(35-14-7-5-8-15-35)62(49)51(58(46)42-20-11-12-21-43(42)60-57(58)69)37-22-24-39(25-23-37)71-29-30-73-54(66)41-33-45-52(64)59-44(31-34(2)3)53(65)61(45)47(41)38-18-13-19-40(32-38)70-28-26-63/h4-25,32,34,41,44-51,63H,1,26-31,33H2,2-3H3,(H,59,64)(H,60,69)/t41-,44-,45-,46+,47-,48+,49+,50-,51-,58+/m0/s1
Stored Murcko scaffold: O([CH]C1CC2[CH]NC[CH]N2C1c3ccccc3)CCOc4ccc(cc4)C5N6C([CH]OC(c7ccccc7)C6c8ccccc8)CC95[CH]Nc%10ccccc%109

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.

3052535#13927
3052652#14135
3176047#14184

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 199.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1003.103 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.467; 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 · 3052581