Molecule card · MolClass #14010

3187374

3187374: 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: 14010
InChIKey: GWRGFAWBKHSUOH-GGXMVOPNSA-N
Canonical SMILES: CN(C)C(=O)C3(Cc1ccccc1(CN=[N+]=[N-]))(N=C(OC3(c2ccccc2(N=[N+]=[N-])))c4ccc(cc4)OCCCO)
Standard InChI: InChI=1S/C29H30N8O4/c1-37(2)28(39)29(18-21-8-3-4-9-22(21)19-32-35-30)26(24-10-5-6-11-25(24)34-36-31)41-27(33-29)20-12-14-23(15-13-20)40-17-7-16-38/h3-6,8-15,26,38H,7,16-19H2,1-2H3/t26-,29-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1Cc3ccccc3)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.

3068276#11990
3186896#13878
3187001#13882
3186996#13883
3186903#13885
3068197#13890
3186902#13901
3068269#13906
3187008#13908
3067614#13912
3187197#13915
3068323#13917
3187201#13919
3068361#13922
3187281#13923
3068406#13938
3187109#13939
3186992#13950
3187380#13953
3187295#13955

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 554.601 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.199; 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 · 3187374