Molecule card · MolClass #13998

3187546

3187546: 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: 13998
InChIKey: GIVGARQYMWBCEA-QLWXXVCSSA-N
Canonical SMILES: COCCCNC(=O)C3(CCS(=O)(=O)c1ccccc1)(N=C(OC3(c2ccccc2(CN=[N+]=[N-])))c4ccc(cc4)OCCCO)
Standard InChI: InChI=1S/C32H37N5O7S/c1-42-20-7-18-34-31(39)32(17-22-45(40,41)27-10-3-2-4-11-27)29(28-12-6-5-9-25(28)23-35-37-33)44-30(36-32)24-13-15-26(16-14-24)43-21-8-19-38/h2-6,9-16,29,38H,7-8,17-23H2,1H3,(H,34,39)/t29-,32-/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
3186307#14013
3186372#14031
3068113#14077
3186655#14089
3186738#14098
3068666#14100

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 635.733 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.935; 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 · 3187546