Molecule card · MolClass #14101

3068667

3068667: 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: 14101
InChIKey: FHJLPDMKLPPJFT-VBTAUBHQSA-N
Canonical SMILES: [N-]=[N+]=NCc5ccccc5(CC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)NCc4ccccc4))
Standard InChI: InChI=1S/C34H32N8O4/c35-41-38-23-27-12-5-4-11-26(27)21-34(33(44)37-22-24-9-2-1-3-10-24)31(29-13-6-7-14-30(29)40-42-36)46-32(39-34)25-15-17-28(18-16-25)45-20-8-19-43/h1-7,9-18,31,43H,8,19-23H2,(H,37,44)/t31-,34-/m0/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1([CH]NCc3ccccc3)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.

3187093#13893
3068327#13920
3187283#13925
3186900#13929
3187464#13974
3186515#14065
3186659#14091
3186739#14099
3068032#14305

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 616.67 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.767; 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 · 3068667