Molecule card · MolClass #13927

3052535

3052535: 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: 13927
InChIKey: UCQYSCJLKWJGAM-ZLBVTVGMSA-N
Canonical SMILES: C=CCOC(=O)C%10C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccc(cc4)OCCOC(=O)C7CC5C(=O)NC(CCCCNC(C)=O)C(=O)N5C7(c6cccc(c6)OCCO))C9%10(C(=O)Nc8ccc(cc89)I)
Standard InChI: InChI=1S/C60H60IN5O13/c1-3-28-77-57(72)48-51-58(73)79-52(37-15-8-5-9-16-37)50(36-13-6-4-7-14-36)66(51)53(60(48)44-33-40(61)22-25-45(44)64-59(60)74)38-20-23-41(24-21-38)76-30-31-78-56(71)43-34-47-54(69)63-46(19-10-11-26-62-35(2)68)55(70)65(47)49(43)39-17-12-18-42(32-39)75-29-27-67/h3-9,12-18,20-25,32-33,43,46-53,67H,1,10-11,19,26-31,34H2,2H3,(H,62,68)(H,63,69)(H,64,74)/t43-,46-,47-,48-,49-,50-,51-,52+,53+,60-/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.

3052652#14135
3052581#14183
3176047#14184

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 23; CDK 2.12 · 2026-08-19
Topological polar surface area: 228.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1186.051 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.251; 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 · 3052535