Molecule card · MolClass #14077

3068113

3068113: 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: 14077
InChIKey: LLPKRRSILSRQAF-SQEVJMJHSA-N
Canonical SMILES: [N-]=[N+]=Nc1ccccc1C3OC(=NC3(CCS(=O)(=O)c2ccccc2)(C(=O)NCC(O)CO))c4ccc(cc4)OCCCO
Standard InChI: InChI=1S/C30H33N5O8S/c31-35-34-26-10-5-4-9-25(26)27-30(29(39)32-19-22(38)20-37,15-18-44(40,41)24-7-2-1-3-8-24)33-28(43-27)21-11-13-23(14-12-21)42-17-6-16-36/h1-5,7-14,22,27,36-38H,6,15-20H2,(H,32,39)/t22?,27-,30-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1CCSc3ccccc3)c4ccccc4

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.

3187188#11991
3636051#12218
3636116#12225
3187003#13884
3068189#13886
3068229#13900
3187447#13961
3187452#13964
3068560#13986
3187543#13995
3187546#13998
3186307#14013
3186372#14031
3186655#14089
3186738#14098
3068666#14100

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 623.679 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.754; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3068113