Structure of molecule 14149

Molecule card · MolClass #14149

3186301

3186301: 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
14149
InChIKey
CXFIKYFKDKKDCM-JHIJRVFASA-N
Canonical SMILES
CC(C)(C)OC(=O)CCC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)NCC(O)CO)
Standard InChI
InChI=1S/C29H37N5O8/c1-28(2,3)42-24(38)13-14-29(27(39)31-17-20(37)18-36)25(22-7-4-5-8-23(22)33-34-30)41-26(32-29)19-9-11-21(12-10-19)40-16-6-15-35/h4-5,7-12,20,25,35-37H,6,13-18H2,1-3H3,(H,31,39)/t20?,25-,29-/m1/s1
Stored Murcko scaffold
N1=C(OC(c2ccccc2)C1)c3ccccc3

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
17
CDK 2.12 · 2026-08-19
Topological polar surface area
159.27 Ų
CDK 2.12 · 2026-08-19
Molecular weight
583.634 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.647
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 · 3186301