Molecule card · MolClass #14005

3186300

3186300: 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: 14005
InChIKey: JDIDTNGILMCKTK-QLWXXVCSSA-N
Canonical SMILES: [N-]=[N+]=Nc5ccccc5(CC2(N=C(OC2(c1ccccc1))c3ccc(cc3)OCCCO)(C(=O)NCCN4CCOCC4))
Standard InChI: InChI=1S/C32H36N6O5/c33-37-36-28-10-5-4-9-26(28)23-32(31(40)34-15-16-38-17-21-41-22-18-38)29(24-7-2-1-3-8-24)43-30(35-32)25-11-13-27(14-12-25)42-20-6-19-39/h1-5,7-14,29,39H,6,15-23H2,(H,34,40)/t29-,32-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1([CH]NCCN3CCOCC3)Cc4ccccc4)c5ccccc5

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.

3636063#12223
3636238#12230
3187369#13944
3068456#13948
3187456#13968
3067963#14020
3186367#14026
3187186#14033
3186378#14035
3068052#14046
3186448#14048
3186576#14075
3187455#14143
3068013#14148

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 584.667 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.83; 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 · 3186300