Molecule card · MolClass #14135

3052652

3052652: 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: 14135
InChIKey: FIMRYOBWDKQKQA-YRODRHKCSA-N
Canonical SMILES: C=CCOC(=O)C%10C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccc(cc4)OCCOC(=O)C7CC5C(=O)NCC(=O)N5C7(c6cccc(c6)OCCO))C9%10(C(=O)Nc8ccccc89)
Standard InChI: InChI=1S/C54H50N4O12/c1-2-25-68-51(63)43-46-52(64)70-47(33-14-7-4-8-15-33)45(32-12-5-3-6-13-32)58(46)48(54(43)39-18-9-10-19-40(39)56-53(54)65)34-20-22-36(23-21-34)67-27-28-69-50(62)38-30-41-49(61)55-31-42(60)57(41)44(38)35-16-11-17-37(29-35)66-26-24-59/h2-23,29,38,41,43-48,59H,1,24-28,30-31H2,(H,55,61)(H,56,65)/t38-,41-,43+,44-,45+,46+,47-,48-,54+/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
3052581#14183
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: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 199.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 946.996 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.506; 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 · 3052652