Structure of molecule 14207

Molecule card · MolClass #14207

2141522

2141522: 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
14207
InChIKey
KHXVYXDOAABULB-CZOQXRNFSA-N
Canonical SMILES
COc1cc2CCN(Cc2(cc1(OC)))C(=O)C9C5C(=O)OC(c3ccccc3)C(c4ccccc4)N5C(c6ccc(cc6)OCCO)C89(C(=O)Nc7ccc(C#CCNC(N)=O)cc78)
Standard InChI
InChI=1S/C50H47N5O9/c1-61-39-27-34-21-23-54(29-35(34)28-40(39)62-2)46(57)41-43-47(58)64-44(32-13-7-4-8-14-32)42(31-11-5-3-6-12-31)55(43)45(33-16-18-36(19-17-33)63-25-24-56)50(41)37-26-30(10-9-22-52-49(51)60)15-20-38(37)53-48(50)59/h3-8,11-20,26-28,41-45,56H,21-25,29H2,1-2H3,(H,53,59)(H3,51,52,60)/t41-,42-,43-,44+,45+,50-/m0/s1
Stored Murcko scaffold
O1[CH]C2N(C(c3ccccc3)C1c4ccccc4)C(c5ccccc5)C6([CH]Nc7ccccc76)C2[CH]N8Cc9ccccc9CC8

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.

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
12
CDK 2.12 · 2026-08-19
Topological polar surface area
181.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
861.938 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.385
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 · 2141522