Structure of molecule 18535

Molecule card · MolClass #18535

2141997

2141997: 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
18535
InChIKey
VQPARLNYZQELNQ-ISFRTIRASA-N
Canonical SMILES
COCCOC(=O)N2C(=O)C8(c1cc(C#CCNC(N)=O)ccc12)(C(C(=O)NCC(O)c3ccccc3)C6C(=O)OC(c4ccccc4)C(c5ccccc5)N6C8(c7ccc(cc7)OCCO))
Standard InChI
InChI=1S/C51H49N5O11/c1-64-28-29-66-50(63)55-39-24-19-32(12-11-25-53-49(52)62)30-38(39)51(48(55)61)41(46(59)54-31-40(58)33-13-5-2-6-14-33)43-47(60)67-44(35-17-9-4-10-18-35)42(34-15-7-3-8-16-34)56(43)45(51)36-20-22-37(23-21-36)65-27-26-57/h2-10,13-24,30,40-45,57-58H,25-29,31H2,1H3,(H,54,59)(H3,52,53,62)/t40-,41+,42+,43+,44-,45-,51+/m0/s1
Stored Murcko scaffold
[N]1[CH]C2(c3ccccc13)C([CH]NCCc4ccccc4)C5[CH]OC(c6ccccc6)C(c7ccccc7)N5C2c8ccccc8

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
15
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
18
CDK 2.12 · 2026-08-19
Topological polar surface area
219.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
907.964 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.222
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 · 2141997