Molecule card · MolClass #14034

3068016

3068016: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 14034
InChIKey: ZCFCCDSCDPJAKD-POURPWNDSA-N
Canonical SMILES: CN(C)C(=O)C3(Cc1ccccc1(CN=[N+]=[N-]))(N=C(OC3(c2ccccc2(CN=[N+]=[N-])))c4ccc(cc4)OCCCO)
Standard InChI: InChI=1S/C30H32N8O4/c1-38(2)29(40)30(18-22-8-3-4-9-23(22)19-33-36-31)27(26-11-6-5-10-24(26)20-34-37-32)42-28(35-30)21-12-14-25(15-13-21)41-17-7-16-39/h3-6,8-15,27,39H,7,16-20H2,1-2H3/t27-,30-/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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 568.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.831; 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 · 3068016